The TiO2(100) (1 × 3) reconstruction: Insights from ab initio calculations

Surface Science

Volumn 364, Issue 3, 1996, Pages 431-438

  Lindan, P J D ^a   Harrison, N M ^a   Holender, J M ^b   Gillan, M J ^b   Payne, M C ^c  

^a DARESBURY LABORATORY   (United Kingdom)

^b KEELE UNIVERSITY   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Computer simulations; Density functional calculations; Faceting; Low index single crystal surfaces; Surface energy; Surface relaxation and reconstruction; Titanium oxide

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; GEOMETRY; RELAXATION PROCESSES; SINGLE CRYSTALS; STOICHIOMETRY; TITANIUM OXIDES;

DENSITY FUNCTIONAL THEORY; FACETING; LOW INDEX SINGLE CRYSTAL SURFACES; SURFACE ENERGY; SURFACE RECONSTRUCTION;

SURFACE STRUCTURE;

EID: 0030244038     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(96)00646-2     Document Type: Article

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