SnAl4- and PbAl4-: Two New Planar Tetra-coordinate Molecule

doi:10.7503/cjcu20120248

Abstract

Abstract:

The isomerization potential energy surface of XAl₄^-(X=Sn, Pb) at the CCSD(T)/aug-cc-pVTZ&CEP-121G//B3LYP/6-311+G(d)&LANL2DZ level(CEP-121G and LANL2DZ for Sn, Pb only) was constructed by means of the global isomeric search method. The results show that for X=Si/Ge, the planar tetra-coordinate X structure is the global isomer. Yet, for X=Sn/Pb, in addition to the planar tetra-coordinate X isomer, a "pyramidal" structure lies almost isoenergetic. Morevoer, from X=Si/Ge to X=Sn/Pb, the potential energy surface becomes smoother. The present work not only provides new clues to the 17 valence electron rule in the planar chemistry, but demonstrates that the doping at the X-site would have significant influence on the stability of the planar tetra-coordinate structure.

Key words: Planar tetra-coordinate, Potential energy surface, System SnAl₄^-, System PbAl₄^-, Theoretical study

CLC Number:

O641

TrendMD:

GAO Si-Meng, HE Hai-Peng, DING Yi-Hong. SnAl₄^- and PbAl₄^-: Two New Planar Tetra-coordinate Molecule[J]. Chem. J. Chinese Universities, 2013, 34(1): 185.

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SnAl₄^- and PbAl₄^-: Two New Planar Tetra-coordinate Molecule

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