caa a22 4500 465808239 CHVBK 20180323112109.0 cr unu---uuuuu 170327e19900501xx s 000 0 eng 10.1007/BF00641330 doi (NATIONALLICENCE)springer-10.1007/BF00641330 Quantum-chemical cluster models for the Si(111)/SiO2 interface [Elektronische Daten] [G. Groshev, L. Sukhanov] The MPDP method is used to construct cluster models for the Si(111)/SiO2 interface. The crystallochemical environment of the clusters is included by a method based on the satisfaction of the unusual cluster boundary valence by hydrogen atoms, whose locations, as far as possible, are fixed by the stoichiometry of the charge distribution on the atoms of silicon and oxygen in the model fragment. In these cluster models for the Si(111)/SiO2 interface, considering only normal atomic displacements relative to their ideal positions, there appears a 7 Å thick transition layer encompassing four surface atomic planes of the silicon substrate and two successive Si-O and O-Si links from the SiO2 film. Plenum Publishing Corporation, 1990 Groshev G. I. V. Kurchatov Atomic Energy Institute, Moscow aut Sukhanov L. I. V. Kurchatov Atomic Energy Institute, Moscow aut Theoretical and Experimental Chemistry Kluwer Academic Publishers 26/3(1990-05-01), 249-255 0040-5760 26:3<249 1990 26 11237 https://doi.org/10.1007/BF00641330 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00641330 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Groshev G. I. V. Kurchatov Atomic Energy Institute, Moscow aut NATIONALLICENCE 700 1- Sukhanov L. I. V. Kurchatov Atomic Energy Institute, Moscow aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers 26/3(1990-05-01), 249-255 0040-5760 26:3<249 1990 26 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer