Alexei V. Arbuznikov

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Adsorption complexes of germanium on the reconstructed Si(001) (4 ˆ 2) surface have been simulated by the Si 96 Ge 2 H 84 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 3d 5{2 chemical shifts and mutual arrangement of Ge atoms. Such a(More)
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