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

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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Bibliographic Details
Main Authors: Olha I. Tkachuk, Maria I. Terebinskaya, Victor V. Lobanov, Alexei V. Arbuznikov
Format: Article
Language:English
Published: MDPI AG 2016-03-01
Series:Computation
Subjects:
heterojunctions
semicore levels
buckled surface
surface dimers
Online Access:http://www.mdpi.com/2079-3197/4/1/14

Internet

http://www.mdpi.com/2079-3197/4/1/14

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