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Computation 2016, 4(1), 14;

Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States

O.O. Chuiko Institute of Surface Chemistry, 17 Generala Naumova St., 03164 Kyiv, Ukraine
Institut fuer Chemie, Technische Universitaet Berlin, Strasse des 17. Juni 135, D-10623 Berlin, Germany
Author to whom correspondence should be addressed.
Academic Editors: Karlheinz Schwarz and Agnes Nagy
Received: 24 December 2015 / Revised: 18 February 2016 / Accepted: 23 February 2016 / Published: 3 March 2016
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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. View Full-Text
Keywords: heterojunctions; semicore levels; buckled surface; surface dimers heterojunctions; semicore levels; buckled surface; surface dimers

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Tkachuk, O.I.; Terebinskaya, M.I.; Lobanov, V.V.; Arbuznikov, A.V. Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States. Computation 2016, 4, 14.

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