A density-functional theory for (BAs)n clusters (n = 1-14): Structures, stabilities and electronic properties

Chinese Physics B

Volumn 20, Issue 2, 2011, Pages

  Liu, Zhi Feng ^a   Lei, Xue Ling ^a   Liu, Li Ren ^a   Liu, Huo Yan ^a   Zhu, Heng Jiang ^a  

^a XINJIANG NORMAL UNIVERSITY   (China)

Author keywords

(BAs)n clusters; density functional theory; electronic properties; lowest energy structures

Indexed keywords

(BAS)N CLUSTERS; A-DENSITY; CAGE-LIKE STRUCTURES; CLUSTER SIZES; HOMO-LUMO GAPS; LOWEST ENERGY STRUCTURE; MOLECULAR CHARACTERISTICS; PARTIAL DENSITY OF STATE; SECOND-ORDER ENERGIES; SIX-MEMBERED RINGS; STRUCTURAL CHANGE; VERTICAL ELECTRON AFFINITIES;

BINDING ENERGY; ELECTRON AFFINITY; ELECTRONIC PROPERTIES; IONIZATION POTENTIAL; STRUCTURAL PROPERTIES; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 79952364811     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/20/2/023101     Document Type: Article

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