Structure and electronic properties of Pdn clusters and their interactions with single S atom studied by density-functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 861, Issue 1-3, 2008, Pages 131-136

  Qiu, Guoli ^a   Wang, Mei ^a   Wang, Guili ^a   Diao, Xianfeng ^a   Zhao, Dongqiu ^a   Du, Zuliang ^a   Li, Yuncai ^a  

^a HENAN UNIVERSITY   (China)

Author keywords

Binding energies; Density functional theory; Electronic properties; Fragment energies; HOMO LUMO gap; Pdn 1S clusters; Pdn clusters; Structure

Indexed keywords

EID: 45449119460     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.04.014     Document Type: Article

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