东北大学学报（自然科学版）

东北大学学报(自然科学版) ›› 2010, Vol. 31 ›› Issue (2): 217-220.DOI: -

• 论著 • 上一篇    下一篇

C_(80)衍生物C_(80)X_(12)(X=H;F;Cl;Br)的理论研究

沈洪涛;王东来;孙晓萍;翟玉春;   

  1. 东北大学材料与冶金学院;鞍山师范学院化学系;
  • 收稿日期:2013-06-20 修回日期:2013-06-20 出版日期:2010-02-15 发布日期:2013-06-20
  • 通讯作者: -
  • 作者简介:-
  • 基金资助:
    辽宁省教育厅高等学校科学研究资助项目(2009A784)

Theoretical study on fullerene C80′s derivatives C80X12(X=H, F, Cl, Br)

Shen, Hong-Tao (1); Wang, Dong-Lai (2); Sun, Xiao-Ping (2); Zhai, Yu-Chun (1)   

  1. (1) School of Materials and Metallurgy, Northeastern University, Shenyang 110004, China; (2) Department of Chemistry, Anshan Normal University, Anshan 114007, China
  • Received:2013-06-20 Revised:2013-06-20 Online:2010-02-15 Published:2013-06-20
  • Contact: Zhai, Y.-C.
  • About author:-
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摘要： 为了从理论上预测与C80Cl12具有相似结构的C80X12簇存在的可能性,基于密度泛函B3LYP理论,用6-31G*基函数对富勒烯C80及其衍生物C80X12(X=H,F,Cl,Br)的几何结构、电子结构和振动频率进行了研究,得到了这些衍生物的几何结构、总能量、前线轨道能级差和反应热.计算结果表明,C80X12(X=H,F,Cl,Br)均是势能面上的稳定驻点;C80X12的隙能比C80大,并且这些加成反应都是放热的,因此它们都应该能够合成出来.

关键词: 密度泛函理论, C80衍生物, C80X12, 电子结构, 振动频率

Abstract: Based on the B3LYP density functional theory, the equilibrium geometrics, electronic structures and vibration frequencies of the C80 fullerene and its derivatives C80X12(X=H, F, Cl, Br) were studied using 6-31G* basis set to theoretically predict the stability of C80X12. The geometry, total energy, frontier orbital energy gap and the heat of reaction of these derivatives were presented. The calculated results indicated that all the four structures as above are the stationary points on the potential energy surface of C80X12(X=H, F, Cl, Br) molecules, and the LUMO-HOMO gap energy of C80X12 are higher than C80 and all of these addition reactions are exothermic. Therefore, it is quite possible to synthesize the C80X12 experimentally.

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