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,...
Saved in:
| Published in: | Condensed Matter Physics |
|---|---|
| Date: | 2006 |
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2006
|
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/121449 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862706346550362112 |
|---|---|
| author | Pokhmurskii, V. Kopylets, V. Korniy, S. |
| author_facet | Pokhmurskii, V. Kopylets, V. Korniy, S. |
| 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. |
| collection | DSpace DC |
| container_title | Condensed Matter Physics |
| 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.
|
| first_indexed | 2025-12-07T16:58:47Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-121449 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1607-324X |
| language | English |
| last_indexed | 2025-12-07T16:58:47Z |
| publishDate | 2006 |
| publisher | Інститут фізики конденсованих систем НАН України |
| record_format | dspace |
| spelling | 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 |
| spellingShingle | Electronic structure of large modified nickel nanoclusters Pokhmurskii, V. Kopylets, V. Korniy, S. |
| title | Electronic structure of large modified nickel nanoclusters |
| title_alt | Electronic structure of large modified nickel nanoclusters Електронна структура модифiкованих нанокластерiв нiкелю |
| 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_short | Electronic structure of large modified nickel nanoclusters |
| title_sort | electronic structure of large modified nickel nanoclusters |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/121449 |
| work_keys_str_mv | AT pokhmurskiiv electronicstructureoflargemodifiednickelnanoclusters AT kopyletsv electronicstructureoflargemodifiednickelnanoclusters AT korniys electronicstructureoflargemodifiednickelnanoclusters AT pokhmurskiiv elektronnastrukturamodifikovanihnanoklasterivnikelû AT kopyletsv elektronnastrukturamodifikovanihnanoklasterivnikelû AT korniys elektronnastrukturamodifikovanihnanoklasterivnikelû |