Density functional theory study of structure and electronic properties of MgBen (n=2-12) clusters

Chinese Journal of Chemical Physics

Volumn 20, Issue 5, 2007, Pages

  Ge, Gui Xian ^a,b   Yan, Yu Li ^b   Ren, Feng Zhu ^b   Lei, Xue Ling ^b   Yang, Zhi ^b   Zhao, Wen Jie ^b   Wang, Qin Lin ^b   Luo, You Hua ^b,c  

^a SHIHEZI UNIVERSITY   (China)

^b HENAN UNIVERSITY   (China)

^c EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

DFT; Electronic property; Equilibrium geometry; MgBen cluster

Indexed keywords

BERYLLIUM ALLOYS; BINARY ALLOYS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; MAGNESIUM ALLOYS; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY STUDIES; EQUILIBRIUM GEOMETRIES; HOMO-LUMO GAPS; LOWEST ENERGY STRUCTURE; METALLIC BEHAVIORS; MG-DOPING; MGBEN CLUSTER; VAN DER WAALS;

ELECTRONIC PROPERTIES;

EID: 38549141117     PISSN: 16740068     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-0068/20/05/518-524     Document Type: Article

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