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C_(56)X_(10)(X=F,Cl,Br,I)的结构稳定性和电子性质
引用本文:曹青松,邓开明.C_(56)X_(10)(X=F,Cl,Br,I)的结构稳定性和电子性质[J].物理化学学报,2010,26(2).
作者姓名:曹青松  邓开明
作者单位:1. 南京理工大学泰州科技学院,江苏,泰州,225300
2. 南京理工大学应用物理系,南京,210094
基金项目:The project was supported by the National Natural Science Foundation of China (10174039). 国家自然科学基金 
摘    要:采用密度泛函理论(DFT)中的广义梯度近似(GGA)方法对C56X10(X=F,Cl,Br,I)的结构稳定性和电子性质进行了计算研究.结构稳定性计算表明:对于C56X10(X=F,Cl,Br,I),能隙、反应热、最大振动频率和最小振动频率都随着X原子序数的增加而减小,表明C56X10(X=F,Cl,Br,I)的稳定性随着X原子序数的增加而逐渐降低,其中C56F10最为稳定.前人在实验上已成功合成出C56Cl10,因此,我们推测C56F10有望在实验上成功合成.前线轨道计算发现,C56相邻的五边形公共顶点以及两个六边形-五边形-六边形公共顶点是笼子中化学活性最强的部位,有利于卤族元素的外部吸附.此外,计算结果还显示,C56X10(X=F,Cl,Br,I)的电负性随着X原子序数的增大而逐渐减弱,C—X基团的电负性因位置的不同而不同.

关 键 词:密度泛函理论  富勒烯  电子结构

Structure Stability and Electronic Properties of C_(56)X_(10)(X=F,Cl,Br,I)
CAO Qing-Song,DENG Kai-Ming.Structure Stability and Electronic Properties of C_(56)X_(10)(X=F,Cl,Br,I)[J].Acta Physico-Chimica Sinica,2010,26(2).
Authors:CAO Qing-Song  DENG Kai-Ming
Institution:CAO Qing-Song1,DENG Kai-Ming2 (1Taizhou Institute of Science , Technology,Nanjing University of Science , Technology,Taizhou 225300,Jiangsu Province,P. R. China,2Department of Applied Physics,Nanjing 210094,P. R. China)
Abstract:The generalized gradient approximation (GGA) method based on density functional theory (DFT) was used to analyze the structural stability and electronic properties of the unconventional carbon halogen fullerenes C_(56)X_(10)(X=F, Cl, Br, I). The investigation of structural stability indicates that the evolution of energy gaps, the reactive heat (△E), the maximal vibration frequencies, and the minimal vibration frequencies of C_(56)X_(10)(X=F, Cl, Br, I) all decrease with an increase in the atomic number of X. This indicates that the stabilities should decrease from C_(56)F_(10) to C_(56)I_(10). C_(56)F_(10) is the most stable molecule among the four molecules and we predict that it can be isolated and synthesized because of the successful isolation of C_(56)Cl_(10). From the analysis of the frontier orbitals of C_(56) and C_(56)X_(10)(X=F, Cl, Br, I), the C atoms axe located at the abutting pentagon sites and both the hexagon-hexagon-pentagon vertex functions are the most active sites on C_(56) and this is suitable for halogen atom attachment. Our calculations also show that the electronegativity of C_(56)X_(10)(X=F, Cl, Br, I) cluster molecules decrease with an increase in the atomic number of X. However, the electronegativity of the C-X fragment in the molecules is affected by its location.
Keywords:C_(56)  C_(56)X_(10)  Density functional theory  Fullerene  C_(56)  C_(56)X_(10)  Electronic strucntm
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