Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States
Adsorption complexes of germanium on the reconstructed Si(001)(4 × 2) surface have been simulated by the Si96Ge2Н84 cluster. For Ge atoms located on the surface layer, DFT calculations (B3LYP/6-31G**) of their 3d semicore-level energies have shown a clear-cut correlation between the...
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MDPI AG
2016-03-01
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| Series: | Computation |
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| Online Access: | http://www.mdpi.com/2079-3197/4/1/14 |
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doaj-096446072d6841b592477c0bcfd8613e2020-11-24T21:04:26ZengMDPI AGComputation2079-31972016-03-01411410.3390/computation4010014computation4010014Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron StatesOlha I. Tkachuk0Maria I. Terebinskaya1Victor V. Lobanov2Alexei V. Arbuznikov3O.O. Chuiko Institute of Surface Chemistry, 17 Generala Naumova St., 03164 Kyiv, UkraineO.O. Chuiko Institute of Surface Chemistry, 17 Generala Naumova St., 03164 Kyiv, UkraineO.O. Chuiko Institute of Surface Chemistry, 17 Generala Naumova St., 03164 Kyiv, UkraineInstitut fuer Chemie, Technische Universitaet Berlin, Strasse des 17. Juni 135, D-10623 Berlin, GermanyAdsorption complexes of germanium on the reconstructed Si(001)(4 × 2) surface have been simulated by the Si96Ge2Н84 cluster. For Ge atoms located on the surface layer, DFT calculations (B3LYP/6-31G**) of their 3d semicore-level energies have shown a clear-cut correlation between the 3d5/2 chemical shifts and mutual arrangement of Ge atoms. Such a shift is positive when only one Ge atom penetrates into the crystalline substrate, while being negative for both penetrating Ge atoms. We interpret these results in terms of the charge distribution in clusters under consideration.http://www.mdpi.com/2079-3197/4/1/14heterojunctionssemicore levelsbuckled surfacesurface dimers |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Olha I. Tkachuk Maria I. Terebinskaya Victor V. Lobanov Alexei V. Arbuznikov |
| spellingShingle |
Olha I. Tkachuk Maria I. Terebinskaya Victor V. Lobanov Alexei V. Arbuznikov Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States Computation heterojunctions semicore levels buckled surface surface dimers |
| author_facet |
Olha I. Tkachuk Maria I. Terebinskaya Victor V. Lobanov Alexei V. Arbuznikov |
| author_sort |
Olha I. Tkachuk |
| title |
Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States |
| title_short |
Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States |
| title_full |
Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States |
| title_fullStr |
Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States |
| title_full_unstemmed |
Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States |
| title_sort |
influence of the localization of ge atoms within the si(001)(4 × 2) surface layer on semicore one-electron states |
| publisher |
MDPI AG |
| series |
Computation |
| issn |
2079-3197 |
| publishDate |
2016-03-01 |
| description |
Adsorption complexes of germanium on the reconstructed Si(001)(4 × 2) surface have been simulated by the Si96Ge2Н84 cluster. For Ge atoms located on the surface layer, DFT calculations (B3LYP/6-31G**) of their 3d semicore-level energies have shown a clear-cut correlation between the 3d5/2 chemical shifts and mutual arrangement of Ge atoms. Such a shift is positive when only one Ge atom penetrates into the crystalline substrate, while being negative for both penetrating Ge atoms. We interpret these results in terms of the charge distribution in clusters under consideration. |
| topic |
heterojunctions semicore levels buckled surface surface dimers |
| url |
http://www.mdpi.com/2079-3197/4/1/14 |
| work_keys_str_mv |
AT olhaitkachuk influenceofthelocalizationofgeatomswithinthesi00142surfacelayeronsemicoreoneelectronstates AT mariaiterebinskaya influenceofthelocalizationofgeatomswithinthesi00142surfacelayeronsemicoreoneelectronstates AT victorvlobanov influenceofthelocalizationofgeatomswithinthesi00142surfacelayeronsemicoreoneelectronstates AT alexeivarbuznikov influenceofthelocalizationofgeatomswithinthesi00142surfacelayeronsemicoreoneelectronstates |
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