Optimisation of accurate rutile TiO2 (110), (100), (101) and (001) surface models from periodic DFT calculations

Theoretical Chemistry Accounts

Volumn 117, Issue 4, 2007, Pages 565-574

  Perron, H ^a,b   Domain, C ^a   Roques, J ^b   Drot, R ^b   Simoni, E ^b   Catalette, H ^a  

^a EDF R AND D   (France)

^b UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

DFT; Rutile; Surface; TiO2

Indexed keywords

EID: 33947505333     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-006-0189-y     Document Type: Article

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