Dominant role of the interstitial 4d transition-metal in TM@Zr12Z (TM = Y-Cd, Z = 0, ±1) icosahedral cages

Chemical Physics Letters

Volumn 457, Issue 1-3, 2008, Pages 49-53

  Yang, Chuan Lu ^a   Wang, Mei Shan ^a   Sun, Mei Yu ^a   Wang, De Hua ^a   Ma, Xiao Guang ^a   Gong, Yu Bing ^a  

^a LUDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; DENSITY FUNCTIONAL THEORY; IONIZATION POTENTIAL; MOLECULAR ORBITALS; OPTIMIZATION;

ALL-ELECTRON BASIS SETS; ICOSAHEDRAL CAGES; UNOCCUPIED MOLECULAR ORBITALS;

TRANSITION METAL COMPOUNDS;

EID: 43549105836     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.04.023     Document Type: Article

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