Quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium
We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approxi...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Kornii, S. A. [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2011 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer Science+Business Media, Inc. 2011 |
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| Übergeordnetes Werk: |
Enthalten in: Materials science - Springer US, 1993, 46(2011), 5 vom: März, Seite 583-590 |
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| Übergeordnetes Werk: |
volume:46 ; year:2011 ; number:5 ; month:03 ; pages:583-590 |
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| DOI / URN: |
10.1007/s11003-011-9327-3 |
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| 520 | |a We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules. | ||
| 650 | 4 | |a quantum-chemical approach | |
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| 650 | 4 | |a metallic cluster | |
| 650 | 4 | |a electron structure | |
| 650 | 4 | |a surface energy | |
| 650 | 4 | |a adhesion energy | |
| 650 | 4 | |a corrosive medium | |
| 650 | 4 | |a spin electron density | |
| 700 | 1 | |a Kopylets’, V. I. |4 aut | |
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10.1007/s11003-011-9327-3 doi (DE-627)OLC2075311765 (DE-He213)s11003-011-9327-3-p DE-627 ger DE-627 rakwb eng 540 600 670 VZ Kornii, S. A. verfasserin aut Quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, Inc. 2011 We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules. quantum-chemical approach method of density functional metallic cluster electron structure surface energy adhesion energy corrosive medium spin electron density Kopylets’, V. I. aut Enthalten in Materials science Springer US, 1993 46(2011), 5 vom: März, Seite 583-590 (DE-627)171289099 (DE-600)1174050-4 (DE-576)038733633 1068-820X nnns volume:46 year:2011 number:5 month:03 pages:583-590 https://doi.org/10.1007/s11003-011-9327-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_70 AR 46 2011 5 03 583-590 |
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10.1007/s11003-011-9327-3 doi (DE-627)OLC2075311765 (DE-He213)s11003-011-9327-3-p DE-627 ger DE-627 rakwb eng 540 600 670 VZ Kornii, S. A. verfasserin aut Quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, Inc. 2011 We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules. quantum-chemical approach method of density functional metallic cluster electron structure surface energy adhesion energy corrosive medium spin electron density Kopylets’, V. I. aut Enthalten in Materials science Springer US, 1993 46(2011), 5 vom: März, Seite 583-590 (DE-627)171289099 (DE-600)1174050-4 (DE-576)038733633 1068-820X nnns volume:46 year:2011 number:5 month:03 pages:583-590 https://doi.org/10.1007/s11003-011-9327-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_70 AR 46 2011 5 03 583-590 |
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10.1007/s11003-011-9327-3 doi (DE-627)OLC2075311765 (DE-He213)s11003-011-9327-3-p DE-627 ger DE-627 rakwb eng 540 600 670 VZ Kornii, S. A. verfasserin aut Quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, Inc. 2011 We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules. quantum-chemical approach method of density functional metallic cluster electron structure surface energy adhesion energy corrosive medium spin electron density Kopylets’, V. I. aut Enthalten in Materials science Springer US, 1993 46(2011), 5 vom: März, Seite 583-590 (DE-627)171289099 (DE-600)1174050-4 (DE-576)038733633 1068-820X nnns volume:46 year:2011 number:5 month:03 pages:583-590 https://doi.org/10.1007/s11003-011-9327-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_70 AR 46 2011 5 03 583-590 |
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10.1007/s11003-011-9327-3 doi (DE-627)OLC2075311765 (DE-He213)s11003-011-9327-3-p DE-627 ger DE-627 rakwb eng 540 600 670 VZ Kornii, S. A. verfasserin aut Quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, Inc. 2011 We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules. quantum-chemical approach method of density functional metallic cluster electron structure surface energy adhesion energy corrosive medium spin electron density Kopylets’, V. I. aut Enthalten in Materials science Springer US, 1993 46(2011), 5 vom: März, Seite 583-590 (DE-627)171289099 (DE-600)1174050-4 (DE-576)038733633 1068-820X nnns volume:46 year:2011 number:5 month:03 pages:583-590 https://doi.org/10.1007/s11003-011-9327-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_70 AR 46 2011 5 03 583-590 |
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quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium |
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Quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium |
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We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules. © Springer Science+Business Media, Inc. 2011 |
| abstractGer |
We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules. © Springer Science+Business Media, Inc. 2011 |
| abstract_unstemmed |
We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules. © Springer Science+Business Media, Inc. 2011 |
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Quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium |
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https://doi.org/10.1007/s11003-011-9327-3 |
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