Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

Surface Science

Volumn 601, Issue 23, 2007, Pages 5359-5367

  Mitev, Pavlin D ^a   Hermansson, Kersti ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Computer simulation; Surface relaxation and reconstruction; Surface vibrations; Titanium dioxide; Variable charge model

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC PROPERTIES; LATTICE VIBRATIONS; MOLECULAR DYNAMICS; THERMAL EFFECTS;

ATOMIC CHARGES; ATOMIC VIBRATIONS; NON-ELECTRONIC PROPERTIES; SLAB THICKNESSES; VARIABLE-CHARGE MODEL;

TITANIUM OXIDES;

EID: 36248946729     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.08.031     Document Type: Article

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