Adatoms and interstitials in the rutile TiO2 (110) surface: Structure and dynamics

Molecular Simulation

Volumn 35, Issue 7, 2009, Pages 532-537

  Mulheran, P A ^a   Browne, C S ^b   Moghaddam, Y ^b  

^a UNIVERSITY OF STRATHCLYDE   (United Kingdom)

^b UNIVERSITY OF READING   (United Kingdom)

Author keywords

Density functional theory; Titania; Variable charge potential

Indexed keywords

AB INITIO; CHARGE POTENTIALS; CHARGE REDISTRIBUTION; DIFFUSION PATHWAYS; ENERGY LANDSCAPE; EQUALISATION; INTERSTITIALS; NUDGED ELASTIC BAND; RUTILE CRYSTAL; RUTILE FILMS; RUTILE TIO2; SELF-DOPING; SIMPLE MODIFICATIONS; STRUCTURAL CALCULATIONS; STRUCTURE AND DYNAMICS; TIME-SCALES; TITANIA;

ADATOMS; DIFFUSION; OXIDE MINERALS; OXYGEN; SURFACE STRUCTURE; TITANIUM DIOXIDE; WEAR RESISTANCE;

DENSITY FUNCTIONAL THEORY;

EID: 73349102162     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802607375     Document Type: Article

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