Simulating the structure and reactivity of oxide surfaces from first principles

Theoretical and Computational Chemistry

Volumn 15, Issue , 2004, Pages 297-324

  Bates, Simon P ^a   Elliott, Simon D ^b  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b UNIVERSITY COLLEGE CORK   (Ireland)

Author keywords

Adsorption; Crystal stoichiometry; Density functional theory; First Principles; Oxide surfaces; Reconstructions; Solid gas vacuum interfaces; Structure of clean surfaces; Surface energy

Indexed keywords

ALUMINUM OXIDE; OXIDE; OXYGEN; RUTHENIUM OXIDE; SILVER OXIDE; TITANIUM DIOXIDE; UNCLASSIFIED DRUG; VANADIUM OXIDE;

AB INITIO CALCULATION; ADSORPTION; ATOM; CHEMICAL REACTION; CHEMICAL STRUCTURE; CRYSTAL; DENSITY FUNCTIONAL THEORY; ENERGY; GEOMETRY; METHODOLOGY; MODEL; POLARIZATION; REVIEW; SCANNING TUNNELING MICROSCOPY; SIMULATION; STOICHIOMETRY; SURFACE PROPERTY; THICKNESS; VACUUM;

EID: 1842578544     PISSN: 13807323     EISSN: None     Source Type: Book Series    
DOI: 10.1016/s1380-7323(04)80023-2     Document Type: Review

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