A simple chemical view of relaxations at stoichiometric (1 1 0) surfaces of rutile-structure type oxides: A first-principles study of stishovite, SiO2

Surface Science

Volumn 594, Issue 1-3, 2005, Pages 70-82

  Muscenti, Thomas M ^a   Gibbs, G V ^b   Cox, David F ^a  

^a State University   (United States)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

Density functional calculations; Electron localization function; Rutile; SiO2; Stishovite; Surface relaxation; VSEPR

Indexed keywords

CHEMICAL BONDS; MATHEMATICAL MODELS; OXYGEN; PROBABILITY DENSITY FUNCTION; SILICON COMPOUNDS; STOICHIOMETRY;

DENSITY FUNCTIONAL CALCULATIONS; ELECTRON LOCALIZATION FUNCTION; RUTILE; RUTILE-STRUCTURE POLYMORPH; STISHOVITE; SURFACE RELAXATION; VSPER;

ELECTRONIC STRUCTURE;

EID: 27144526446     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.06.095     Document Type: Article

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