Density functional study of the structural and electronic properties of tetra-aluminum oxide Al4Oλn(3≥n 8,λ = 0, -1) clusters

Molecular Physics

Volumn 109, Issue 4, 2011, Pages 603-612

  Zhong, Ming Min ^a   Kuang, Xiao Yu ^a,b   Wang, Huai Qian ^a   Li, Hui Fang ^a   Zhao, Ya Ru ^a  

^a SICHUAN UNIVERSITY   (China)

^b INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

Author keywords

aluminum oxide clusters; electronic property; geometric structure; relative stability

Indexed keywords

ALUMINUM OXIDES; CLUSTER SIZES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY-FUNCTIONAL STUDY; DISSOCIATION ENERGIES; ELECTRON DETACHMENT ENERGIES; EXPERIMENTAL DATA; GEOMETRIC STRUCTURE; LOWEST UNOCCUPIED MOLECULAR ORBITAL GAP; NEUTRAL SPECIES; OPTIMIZED GEOMETRIES; PHOTOELECTRON SPECTRUM; RELATIVE STABILITIES; RELATIVE STABILITY; STRUCTURAL TRANSITIONS; THREE-DIMENSIONAL STRUCTURE;

ALUMINUM; CHEMICAL STABILITY; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; GEOMETRY; MOLECULAR ORBITALS; OXIDES; PHOTOELECTRON SPECTROSCOPY; THREE DIMENSIONAL;

STRUCTURAL PROPERTIES;

EID: 79951905019     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.542777     Document Type: Article

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