Electronic structure of large modified nickel nanoclusters
A combined method of quantum-chemical semiempirical approach MNDO and molecular dynamics with atomic potentials was used while studying the growth of large nanoclusters of nickel. Geometry and electronic structure of Ni₄₈₅ were studied as well as a series of similar surface (111) substituted (by Pd,...
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| Veröffentlicht in: | Condensed Matter Physics |
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| Datum: | 2006 |
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Інститут фізики конденсованих систем НАН України
2006
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| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/121449 |
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| Zitieren: | Electronic structure of large modified nickel nanoclusters / V. Pokhmurskii, V. Kopylets, S. Korniy // Condensed Matter Physics. — 2006. — Т. 9, № 4(48). — С. 773–776. — Бібліогр.: 9 назв. — англ. |
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Pokhmurskii, V. Kopylets, V. Korniy, S. 2017-06-14T11:18:14Z 2017-06-14T11:18:14Z 2006 Electronic structure of large modified nickel nanoclusters / V. Pokhmurskii, V. Kopylets, S. Korniy // Condensed Matter Physics. — 2006. — Т. 9, № 4(48). — С. 773–776. — Бібліогр.: 9 назв. — англ. 1607-324X PACS: 81.16.Hc, 73.22.-f DOI:10.5488/CMP.9.4.773 https://nasplib.isofts.kiev.ua/handle/123456789/121449 A combined method of quantum-chemical semiempirical approach MNDO and molecular dynamics with atomic potentials was used while studying the growth of large nanoclusters of nickel. Geometry and electronic structure of Ni₄₈₅ were studied as well as a series of similar surface (111) substituted (by Pd, Pt, Cu, Mn and Cr) clusters. The role was analysed of the surface electronic density of states (DOS) and their contribution into the processes such as adsorption and surface reaction at catalytic oxidation of carbon monoxide. Stability of all substituted nanoclusters was analyzed and surface electron charges were estimated as negligible in agreement with experiments and exact calculations by periodic ab initio methods. Вивчається процес росту великих нанокластерiв нiкелю iз застосуванням комбiнованого пiдходу на основi квантово-хiмiчного напiвемпiричного MNDO методу та молекулярно-динамiчного методу з атомними потенцiалами. Дослiджується геометрична та електронна структура нанокластера Ni₄₈₅, а також модифiкованих нанокластерiв, утворених при замiщеннi поверхневих атомiв нiкелю атомами паладiю, платини, мiдi, марганцю та хрому. Проаналiзовано роль поверхневих електронних станiв пiд час адсорбцiйних процесiв та поверхневих реакцiй при каталiтичному окисленнi монооксиду вуглецю на поверхнi нанокластерiв нiкелю. Дослiджено стiйкiсть нанокластерiв та розраховано поверхневi електроннi заряди, що узгоджуються з ab initio розрахунками перiодичних структур. en Інститут фізики конденсованих систем НАН України Condensed Matter Physics Electronic structure of large modified nickel nanoclusters Electronic structure of large modified nickel nanoclusters Електронна структура модифiкованих нанокластерiв нiкелю Article published earlier |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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DSpace DC |
| title |
Electronic structure of large modified nickel nanoclusters |
| spellingShingle |
Electronic structure of large modified nickel nanoclusters Pokhmurskii, V. Kopylets, V. Korniy, S. |
| title_short |
Electronic structure of large modified nickel nanoclusters |
| title_full |
Electronic structure of large modified nickel nanoclusters |
| title_fullStr |
Electronic structure of large modified nickel nanoclusters |
| title_full_unstemmed |
Electronic structure of large modified nickel nanoclusters |
| title_sort |
electronic structure of large modified nickel nanoclusters |
| author |
Pokhmurskii, V. Kopylets, V. Korniy, S. |
| author_facet |
Pokhmurskii, V. Kopylets, V. Korniy, S. |
| publishDate |
2006 |
| language |
English |
| container_title |
Condensed Matter Physics |
| publisher |
Інститут фізики конденсованих систем НАН України |
| format |
Article |
| title_alt |
Electronic structure of large modified nickel nanoclusters Електронна структура модифiкованих нанокластерiв нiкелю |
| description |
A combined method of quantum-chemical semiempirical approach MNDO and molecular dynamics with atomic potentials was used while studying the growth of large nanoclusters of nickel. Geometry and electronic structure of Ni₄₈₅ were studied as well as a series of similar surface (111) substituted (by Pd, Pt, Cu, Mn and Cr) clusters. The role was analysed of the surface electronic density of states (DOS) and their contribution into the processes such as adsorption and surface reaction at catalytic oxidation of carbon monoxide. Stability of all substituted nanoclusters was analyzed and surface electron charges were estimated as negligible in agreement with experiments and exact calculations by periodic ab initio methods.
Вивчається процес росту великих нанокластерiв нiкелю iз застосуванням комбiнованого пiдходу на
основi квантово-хiмiчного напiвемпiричного MNDO методу та молекулярно-динамiчного методу з
атомними потенцiалами. Дослiджується геометрична та електронна структура нанокластера Ni₄₈₅,
а також модифiкованих нанокластерiв, утворених при замiщеннi поверхневих атомiв нiкелю атомами паладiю, платини, мiдi, марганцю та хрому. Проаналiзовано роль поверхневих електронних станiв пiд час адсорбцiйних процесiв та поверхневих реакцiй при каталiтичному окисленнi монооксиду
вуглецю на поверхнi нанокластерiв нiкелю. Дослiджено стiйкiсть нанокластерiв та розраховано поверхневi електроннi заряди, що узгоджуються з ab initio розрахунками перiодичних структур.
|
| issn |
1607-324X |
| url |
https://nasplib.isofts.kiev.ua/handle/123456789/121449 |
| citation_txt |
Electronic structure of large modified nickel nanoclusters / V. Pokhmurskii, V. Kopylets, S. Korniy // Condensed Matter Physics. — 2006. — Т. 9, № 4(48). — С. 773–776. — Бібліогр.: 9 назв. — англ. |
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| first_indexed |
2025-12-07T16:58:47Z |
| last_indexed |
2025-12-07T16:58:47Z |
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