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The structures of XmSin by Wade's (2n +2) rules
Gao Aimei * #
School of Chemistry and Environment,South China Normal University, Guangzhou, 510006, Guangdong, P. R. China
*Correspondence author
#Submitted by
Subject:
Funding: Specialized Research Fund for the Doctoral Program of Higher Education（No.20124407120010）
Opened online:26 May 2016
Accepted by: none
Citation: Gao Aimei.The structures of XmSin by Wade's (2n +2) rules[OL]. [26 May 2016] http://en.paper.edu.cn/en_releasepaper/content/4690635
 
 
The structures and stabilities of XSin-1- and X2Sin-2 (X = P, As) clusters have been investigated at the B3LYP level of theory, incorporating the 6-311+G* basis set. The results indicated that the ground state structures of PSin-1-/AsSin-1-/As2Sin-2 (isolobal to Sin2- and BnHn2-) could be obtained by the wade’s (2n+2) rule. Based on our computation study, the applicability of the design principle, wade’s (2n+2) rule, was further confirmed by exploring the lower-energy isomers of small P2Sin-2 (n = 5-9) clusters. The Wade’s (2n+2) rule should be very promising for predicting and rationalizing the stable structures of heteroatom-doped silicon clusters.
Keywords:As-doped silicon cluster; P-doped silicon cluster; Structure; Wade's (2n +2) rule; Density functional theory
 
 
 

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