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...
Main Authors: | , , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2016-03-01
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Series: | Computation |
Subjects: | |
Online Access: | http://www.mdpi.com/2079-3197/4/1/14 |