Interplay between structural symmetry and magnetism in Ag–Cu
We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and...
Ausführliche Beschreibung
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| Autor*in: |
Yen, Tsung-Wen [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
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2016transfer abstract |
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| Umfang: |
15 |
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| Übergeordnetes Werk: |
Enthalten in: Modular auditory decision-making behavioral task designed for intraoperative use in humans - Tekriwal, Anand ELSEVIER, 2018, MMM, Amsterdam |
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| Übergeordnetes Werk: |
volume:397 ; year:2016 ; day:1 ; month:01 ; pages:295-309 ; extent:15 |
| Links: |
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| DOI / URN: |
10.1016/j.jmmm.2015.08.116 |
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| 520 | |a We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. | ||
| 520 | |a We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. | ||
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| 650 | 7 | |a Bimetallic cluster optimization |2 Elsevier | |
| 650 | 7 | |a Cluster symmetry |2 Elsevier | |
| 650 | 7 | |a Magnetism |2 Elsevier | |
| 700 | 1 | |a Lai, S.K. |4 oth | |
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10.1016/j.jmmm.2015.08.116 doi GBVA2016010000024.pica (DE-627)ELV014023369 (ELSEVIER)S0304-8853(15)30540-0 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Yen, Tsung-Wen verfasserin aut Interplay between structural symmetry and magnetism in Ag–Cu 2016transfer abstract 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. DFT Elsevier Cluster structures Elsevier Bimetallic cluster optimization Elsevier Cluster symmetry Elsevier Magnetism Elsevier Lai, S.K. oth Enthalten in North-Holland Publ. Co Tekriwal, Anand ELSEVIER Modular auditory decision-making behavioral task designed for intraoperative use in humans 2018 MMM Amsterdam (DE-627)ELV002407426 volume:397 year:2016 day:1 month:01 pages:295-309 extent:15 https://doi.org/10.1016/j.jmmm.2015.08.116 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 397 2016 1 0101 295-309 15 045F 530 |
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10.1016/j.jmmm.2015.08.116 doi GBVA2016010000024.pica (DE-627)ELV014023369 (ELSEVIER)S0304-8853(15)30540-0 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Yen, Tsung-Wen verfasserin aut Interplay between structural symmetry and magnetism in Ag–Cu 2016transfer abstract 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. DFT Elsevier Cluster structures Elsevier Bimetallic cluster optimization Elsevier Cluster symmetry Elsevier Magnetism Elsevier Lai, S.K. oth Enthalten in North-Holland Publ. Co Tekriwal, Anand ELSEVIER Modular auditory decision-making behavioral task designed for intraoperative use in humans 2018 MMM Amsterdam (DE-627)ELV002407426 volume:397 year:2016 day:1 month:01 pages:295-309 extent:15 https://doi.org/10.1016/j.jmmm.2015.08.116 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 397 2016 1 0101 295-309 15 045F 530 |
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10.1016/j.jmmm.2015.08.116 doi GBVA2016010000024.pica (DE-627)ELV014023369 (ELSEVIER)S0304-8853(15)30540-0 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Yen, Tsung-Wen verfasserin aut Interplay between structural symmetry and magnetism in Ag–Cu 2016transfer abstract 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. DFT Elsevier Cluster structures Elsevier Bimetallic cluster optimization Elsevier Cluster symmetry Elsevier Magnetism Elsevier Lai, S.K. oth Enthalten in North-Holland Publ. Co Tekriwal, Anand ELSEVIER Modular auditory decision-making behavioral task designed for intraoperative use in humans 2018 MMM Amsterdam (DE-627)ELV002407426 volume:397 year:2016 day:1 month:01 pages:295-309 extent:15 https://doi.org/10.1016/j.jmmm.2015.08.116 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 397 2016 1 0101 295-309 15 045F 530 |
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10.1016/j.jmmm.2015.08.116 doi GBVA2016010000024.pica (DE-627)ELV014023369 (ELSEVIER)S0304-8853(15)30540-0 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Yen, Tsung-Wen verfasserin aut Interplay between structural symmetry and magnetism in Ag–Cu 2016transfer abstract 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. DFT Elsevier Cluster structures Elsevier Bimetallic cluster optimization Elsevier Cluster symmetry Elsevier Magnetism Elsevier Lai, S.K. oth Enthalten in North-Holland Publ. Co Tekriwal, Anand ELSEVIER Modular auditory decision-making behavioral task designed for intraoperative use in humans 2018 MMM Amsterdam (DE-627)ELV002407426 volume:397 year:2016 day:1 month:01 pages:295-309 extent:15 https://doi.org/10.1016/j.jmmm.2015.08.116 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 397 2016 1 0101 295-309 15 045F 530 |
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10.1016/j.jmmm.2015.08.116 doi GBVA2016010000024.pica (DE-627)ELV014023369 (ELSEVIER)S0304-8853(15)30540-0 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Yen, Tsung-Wen verfasserin aut Interplay between structural symmetry and magnetism in Ag–Cu 2016transfer abstract 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. DFT Elsevier Cluster structures Elsevier Bimetallic cluster optimization Elsevier Cluster symmetry Elsevier Magnetism Elsevier Lai, S.K. oth Enthalten in North-Holland Publ. Co Tekriwal, Anand ELSEVIER Modular auditory decision-making behavioral task designed for intraoperative use in humans 2018 MMM Amsterdam (DE-627)ELV002407426 volume:397 year:2016 day:1 month:01 pages:295-309 extent:15 https://doi.org/10.1016/j.jmmm.2015.08.116 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 397 2016 1 0101 295-309 15 045F 530 |
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Interplay between structural symmetry and magnetism in Ag–Cu |
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We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. |
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We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. |
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We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag38 and Cu38, and also their different atomic compositions Ag n Cu38−n for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag n Cu38−n , and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag n Cu38−n at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and occupy different molecular orbital energy levels. |
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