Structural, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, from first principles
The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Er...
Ausführliche Beschreibung
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| Autor*in: |
Montejano-Carrizales, J.M. [verfasserIn] |
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E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2014transfer abstract |
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| Schlagwörter: |
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| Umfang: |
10 |
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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:355 ; year:2014 ; pages:215-224 ; extent:10 |
| Links: |
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| DOI / URN: |
10.1016/j.jmmm.2013.10.035 |
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| 520 | |a The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. | ||
| 520 | |a The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. | ||
| 650 | 7 | |a Cobalt nanostructure |2 Elsevier | |
| 650 | 7 | |a Magnetic nanostructure |2 Elsevier | |
| 650 | 7 | |a Transition metal bimetallic nanostructure |2 Elsevier | |
| 650 | 7 | |a Bimetallic cluster |2 Elsevier | |
| 700 | 1 | |a Aguilera-Granja, F. |4 oth | |
| 700 | 1 | |a Goyhenex, C. |4 oth | |
| 700 | 1 | |a Pierron-Bohnes, V. |4 oth | |
| 700 | 1 | |a Morán-López, J.L. |4 oth | |
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10.1016/j.jmmm.2013.10.035 doi GBVA2014010000001.pica (DE-627)ELV017470722 (ELSEVIER)S0304-8853(13)00768-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Montejano-Carrizales, J.M. verfasserin aut Structural, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, from first principles 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. Cobalt nanostructure Elsevier Magnetic nanostructure Elsevier Transition metal bimetallic nanostructure Elsevier Bimetallic cluster Elsevier Aguilera-Granja, F. oth Goyhenex, C. oth Pierron-Bohnes, V. oth Morán-López, J.L. 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:355 year:2014 pages:215-224 extent:10 https://doi.org/10.1016/j.jmmm.2013.10.035 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 355 2014 215-224 10 045F 530 |
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10.1016/j.jmmm.2013.10.035 doi GBVA2014010000001.pica (DE-627)ELV017470722 (ELSEVIER)S0304-8853(13)00768-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Montejano-Carrizales, J.M. verfasserin aut Structural, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, from first principles 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. Cobalt nanostructure Elsevier Magnetic nanostructure Elsevier Transition metal bimetallic nanostructure Elsevier Bimetallic cluster Elsevier Aguilera-Granja, F. oth Goyhenex, C. oth Pierron-Bohnes, V. oth Morán-López, J.L. 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:355 year:2014 pages:215-224 extent:10 https://doi.org/10.1016/j.jmmm.2013.10.035 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 355 2014 215-224 10 045F 530 |
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10.1016/j.jmmm.2013.10.035 doi GBVA2014010000001.pica (DE-627)ELV017470722 (ELSEVIER)S0304-8853(13)00768-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Montejano-Carrizales, J.M. verfasserin aut Structural, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, from first principles 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. Cobalt nanostructure Elsevier Magnetic nanostructure Elsevier Transition metal bimetallic nanostructure Elsevier Bimetallic cluster Elsevier Aguilera-Granja, F. oth Goyhenex, C. oth Pierron-Bohnes, V. oth Morán-López, J.L. 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:355 year:2014 pages:215-224 extent:10 https://doi.org/10.1016/j.jmmm.2013.10.035 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 355 2014 215-224 10 045F 530 |
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10.1016/j.jmmm.2013.10.035 doi GBVA2014010000001.pica (DE-627)ELV017470722 (ELSEVIER)S0304-8853(13)00768-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Montejano-Carrizales, J.M. verfasserin aut Structural, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, from first principles 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. Cobalt nanostructure Elsevier Magnetic nanostructure Elsevier Transition metal bimetallic nanostructure Elsevier Bimetallic cluster Elsevier Aguilera-Granja, F. oth Goyhenex, C. oth Pierron-Bohnes, V. oth Morán-López, J.L. 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:355 year:2014 pages:215-224 extent:10 https://doi.org/10.1016/j.jmmm.2013.10.035 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 355 2014 215-224 10 045F 530 |
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10.1016/j.jmmm.2013.10.035 doi GBVA2014010000001.pica (DE-627)ELV017470722 (ELSEVIER)S0304-8853(13)00768-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 610 VZ 44.90 bkl Montejano-Carrizales, J.M. verfasserin aut Structural, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, from first principles 2014transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. Cobalt nanostructure Elsevier Magnetic nanostructure Elsevier Transition metal bimetallic nanostructure Elsevier Bimetallic cluster Elsevier Aguilera-Granja, F. oth Goyhenex, C. oth Pierron-Bohnes, V. oth Morán-López, J.L. 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:355 year:2014 pages:215-224 extent:10 https://doi.org/10.1016/j.jmmm.2013.10.035 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 44.90 Neurologie VZ AR 355 2014 215-224 10 045F 530 |
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For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. 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Structural, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, from first principles |
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The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. |
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The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. |
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The geometrical structure, chemical ordering, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L10 structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. |
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Structural, electronic and magnetic properties of Co n Pt M − n , for M=13, 19, and 55, from first principles |
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