Carbon polyhedrons formed by squares and hexagons obeying isolated square rule  

作　　者：GAN LiHua LIU Jian ZOU Jian LIU ZuoHua LI Li LI BaiZhan TAO ChangYuan 

机构地区：[1]School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China [2]Key Laboratory of the Three Gorges Reservoir Region’s Eco-Environment,Ministry of Education,Chongqing University,Chongqing 400044,China [3]College of Computer and Information Science,Southwest University,Chongqing 400715,China [4]College of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044,China

出　　处：《Science China Chemistry》2009年第8期1085-1089,共5页中国科学（化学英文版）

基　　金：Supported from Southwest University, China (Grant No. SWNUB2005002);Key Laboratory of the Three Gorges Reservoir Region’s Eco-Environment within Ministry of Education, Chongqing University (Grant No. KLVF-2007-5)

摘　　要：To gain insight into the structures and stability of F4F6 polyhedrons formed by squares and hexagons,a density functional theory study was performed on all isomers of F4F6 polyhedrons with sizes from 8 to 60.The calculated results demonstrate that the six squares tend to isolate from each other,i.e.these F4F6 polyhedrons obey the isolated square rule.Those isomers with fewer B44 bonds(square-square adjacencies) are more stable than those with more B44 bonds,i.e.they obey square adjacency penalty rule.Both of the two rules in F4F6 polyhedrons are in the same status as the isolated pentagon rule and pentagon adjacency penalty rule in F5F6 fullerenes and can be used to screen the lowest energy isomers of F4F6 polyhedrons as IPR and PAPR do in classic fullerenes.Structural analysis demonstrates that the pyramidalization of carbon atoms at the square-square adjacencies determines the stability of corresponding structures.To gain insight into the structures and stability of F4F6 polyhedrons formed by squares and hexagons, a density functional theory study was performed on all isomers of F4F6 polyhedrons with sizes from 8 to 60. The calculated results demonstrate that the six squares tend to isolate from each other, i.e. these F4F6 polyhedrons obey the isolated square rule. Those isomers with fewer B44 bonds (square-square adjacencies) are more stable than those with more B44 bonds, i.e. they obey square adjacency penalty rule. Both of the two rules in F4F6 polyhedrons are in the same status as the isolated pentagon rule and pentagon adjacency penalty rule in F5F6 fullerenes and can be used to screen the lowest energy isomers of F4F6 polyhedrons as IPR and PAPR do in classic fullerenes. Structural analysis demonstrates that the pyramidalization of carbon atoms at the square-square adjacencies determines the stability of corresponding structures.

关 键 词：polyhedrons ISOLATED SQUARE RULE SQUARE ADJACENCY penalty RULE density functional theory 

分 类 号：O561[理学—原子与分子物理]