Theoretical DFT study of the structure and chemical activity of small indium(III) oxide clusters

Research on Chemical Intermediates

Volumn 37, Issue 6, 2011, Pages 647-658

  Zhanpeisov, Nurbosyn U ^a   Nakatani, Hiroaki ^a   Fukumura, Hiroshi ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

B3LYP; Indium oxide; ITO; Vacancy formation and mobility

Indexed keywords

B3LYP; B3LYP/LANL2DZ; BIXBYITE STRUCTURE; CHEMICAL ACTIVITIES; CLUSTER MODELS; COORDINATION NUMBER; DFT STUDY; FOUR-MEMBERED RINGS; GLOBAL MINIMUM STRUCTURE; INDIUM OXIDE; ITO; MONOCATIONS; OCTAMERS; OXIDE CLUSTERS; PENTAMERS; SIX-MEMBERED RINGS; STABLE STRUCTURES; STABLE TRIMERS; TETRAMERIC STRUCTURES; TIN DOPED INDIUM OXIDE; VACANCY FORMATION AND MOBILITY;

DIMERS; INDIUM; O RINGS; STRUCTURAL PROPERTIES; TIN;

CRYSTAL STRUCTURE;

EID: 80051549487     PISSN: 09226168     EISSN: 15685675     Source Type: Journal    
DOI: 10.1007/s11164-011-0239-5     Document Type: Article

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