Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2)
<p>Calculations (DFT, B3LYP, 6-31 G**) chemical shifts core-level components of germanium atoms, whichare included in the surface layer of cluster Si<sub>96</sub>H<sub>84</sub>•Ge<sub>2</sub>, modeling complex molecular adsorption on germaniumfaces reconstru...
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Vasyl Stefanyk Precarpathian National University
2016-10-01
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doaj-33f78f55484f4fb59f8c04a6175c26bc2020-11-25T03:22:04ZengVasyl Stefanyk Precarpathian National UniversityФізика і хімія твердого тіла1729-44282309-85892016-10-0116231632110.15330/pcss.16.2.316-321622Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2)O. I. Tkachuk0M. I. Terebinska1V. V. Lobanov2Інститут хімії поверхні ім. О.О. Чуйка НАН УкраїниІнститут хімії поверхні ім. О.О. Чуйка НАН УкраїниІнститут хімії поверхні ім. О.О. Чуйка НАН України<p>Calculations (DFT, B3LYP, 6-31 G**) chemical shifts core-level components of germanium atoms, whichare included in the surface layer of cluster Si<sub>96</sub>H<sub>84</sub>•Ge<sub>2</sub>, modeling complex molecular adsorption on germaniumfaces reconstructed Si(001)(4x2), showed that the magnitude of the shift depends on the relative position ofatoms Ge. When introducing a single atom in a crystal germanium substrate, this shift is positive, and theintroduction of two atoms leads to negative chemical shift. Given the interpretation of the results based on thecharge distribution in clusters, the so-called electrostatic approximation. <br /><strong>Keywords:</strong> silicon surface, germanium adsorption, density functional theory method, cluster approach.</p>http://journals.pu.if.ua/index.php/pcss/article/view/753 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
O. I. Tkachuk M. I. Terebinska V. V. Lobanov |
spellingShingle |
O. I. Tkachuk M. I. Terebinska V. V. Lobanov Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2) Фізика і хімія твердого тіла |
author_facet |
O. I. Tkachuk M. I. Terebinska V. V. Lobanov |
author_sort |
O. I. Tkachuk |
title |
Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2) |
title_short |
Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2) |
title_full |
Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2) |
title_fullStr |
Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2) |
title_full_unstemmed |
Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2) |
title_sort |
core-level states of single-electron adsorption complexes ge on si (001) (4x2) |
publisher |
Vasyl Stefanyk Precarpathian National University |
series |
Фізика і хімія твердого тіла |
issn |
1729-4428 2309-8589 |
publishDate |
2016-10-01 |
description |
<p>Calculations (DFT, B3LYP, 6-31 G**) chemical shifts core-level components of germanium atoms, whichare included in the surface layer of cluster Si<sub>96</sub>H<sub>84</sub>•Ge<sub>2</sub>, modeling complex molecular adsorption on germaniumfaces reconstructed Si(001)(4x2), showed that the magnitude of the shift depends on the relative position ofatoms Ge. When introducing a single atom in a crystal germanium substrate, this shift is positive, and theintroduction of two atoms leads to negative chemical shift. Given the interpretation of the results based on thecharge distribution in clusters, the so-called electrostatic approximation. <br /><strong>Keywords:</strong> silicon surface, germanium adsorption, density functional theory method, cluster approach.</p> |
url |
http://journals.pu.if.ua/index.php/pcss/article/view/753 |
work_keys_str_mv |
AT oitkachuk corelevelstatesofsingleelectronadsorptioncomplexesgeonsi0014x2 AT miterebinska corelevelstatesofsingleelectronadsorptioncomplexesgeonsi0014x2 AT vvlobanov corelevelstatesofsingleelectronadsorptioncomplexesgeonsi0014x2 |
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1724611366645399552 |