Next Article in Journal
Bonding Strength Effects in Hydro-Mechanical Coupling Transport in Granular Porous Media by Pore-Scale Modeling
Next Article in Special Issue
Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter †
Previous Article in Journal
Direct Numerical Simulation of Turbulent Channel Flow on High-Performance GPU Computing System
Previous Article in Special Issue
Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals
Article

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

1
O.O. Chuiko Institute of Surface Chemistry, 17 Generala Naumova St., 03164 Kyiv, Ukraine
2
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
Computation 2016, 4(1), 14; https://doi.org/10.3390/computation4010014
Received: 24 December 2015 / Revised: 18 February 2016 / Accepted: 23 February 2016 / Published: 3 March 2016
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
Show Figures

Figure 1

MDPI and ACS Style

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. https://doi.org/10.3390/computation4010014

AMA Style

Tkachuk OI, Terebinskaya MI, Lobanov VV, Arbuznikov AV. Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States. Computation. 2016; 4(1):14. https://doi.org/10.3390/computation4010014

Chicago/Turabian Style

Tkachuk, Olha I., Maria I. Terebinskaya, Victor V. Lobanov, and Alexei V. Arbuznikov. 2016. "Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States" Computation 4, no. 1: 14. https://doi.org/10.3390/computation4010014

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop