Theoretical Studies on Small Sn/Pb Single-doped Al4 Cluster

doi:10.7503/cjcu20120223

Chem. J. Chinese Universities ›› 2012, Vol. 33 ›› Issue (12): 2739.doi: 10.7503/cjcu20120223

• Physical Chemistry • Previous Articles Next Articles

Theoretical Studies on Small Sn/Pb Single-doped Al₄ Cluster

GAO Si-Meng, HE Hai-Peng, DING Yi-Hong

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China

Received:2012-03-16 Online:2012-12-10 Published:2012-11-20
Contact: Yi-hong Ding E-mail:yhdd@jlu.edu.cn

Abstract

Abstract:

At the CCSD(T)/aug-cc-pVTZ&CEP-121G//B3LYP/6-311+G(d)&LANL2DZ level, the structures and stabilities of XAl₄(X=Sn, Pb) were investigated. The results show that different from XAl₄(X=Si, Ge), the ground state structures of SnAl₄ and PbAl₄ are planar tetra-coordinate Al in stead of a planar tetra-coordinate Sn/Pb structure. In addition, the stabilities of non-planar three-coordinate structure of SnAl₄/PbAl₄ are also better than that of ptX(X=Sn,Pb)

Key words: Density functional theory, Single point energy calculation, SnAl₄, PbAl₄, Planar tetra-coordinate, Structure and stability

CLC Number:

O641

TrendMD:

GAO Si-Meng, HE Hai-Peng, DING Yi-Hong. Theoretical Studies on Small Sn/Pb Single-doped Al₄ Cluster[J]. Chem. J. Chinese Universities, 2012, 33(12): 2739.

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Theoretical Studies on Small Sn/Pb Single-doped Al₄ Cluster

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