First-principles study of the electronic structures of icosahedral Ti N(N = 13,19,43,55) clusters

Journal of Chemical Physics

Volumn 120, Issue 18, 2004, Pages 8463-8468

  Wang, Shan Ying ^a,b   Yu, Jing Zhi ^a   Mizuseki, Hiroshi ^a   Yan, Jia An ^b   Kawazoe, Yoshiyuki ^a   Wang, Chong Yu ^b,c  

^a TOHOKU UNIVERSITY   (Japan)

^b TSINGHUA UNIVERSITY   (China)

^c CENTRAL IRON AND STEEL RESEARCH INSTITUTE   (China)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; CHEMISORPTION; DISSOCIATION; ELECTRONIC STRUCTURE; GRADIENT METHODS; GROUND STATE; HAMILTONIANS; INTEGRATION; MAGNETIC MOMENTS; MATRIX ALGEBRA; OPTIMIZATION; PHOTOELECTRON SPECTROSCOPY;

COLLISION-INDUCED DISSOCIATION; EXCHANGE-CORRELATION POTENTIAL; FIRST-PRINCIPLES CLUSTER METHOD; MOLECULAR ORBITALS;

CRYSTAL LATTICES;

EID: 2542505479     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1701769     Document Type: Article

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