Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2)

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...

Full description

Bibliographic Details
Main Authors: O. I. Tkachuk, M. I. Terebinska, V. V. Lobanov
Format: Article
Language:English
Published: Vasyl Stefanyk Precarpathian National University 2016-10-01
Series:Фізика і хімія твердого тіла
Online Access:http://journals.pu.if.ua/index.php/pcss/article/view/753
id doaj-33f78f55484f4fb59f8c04a6175c26bc
record_format Article
spelling 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
_version_ 1724611366645399552

Similar Items