中国物理B ›› 2014, Vol. 23 ›› Issue (6): 63102-063102.doi: 10.1088/1674-1056/23/6/063102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Intermediate sp-hybridization for chemical bonds in nonplanar covalent molecules of carbon

曹则贤   

  1. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 收稿日期:2014-02-20 修回日期:2014-03-17 出版日期:2014-06-15 发布日期:2014-06-15

Intermediate sp-hybridization for chemical bonds in nonplanar covalent molecules of carbon

Cao Ze-Xian (曹则贤)   

  1. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2014-02-20 Revised:2014-03-17 Online:2014-06-15 Published:2014-06-15
  • Contact: Cao Ze-Xian E-mail:zxcao@iphy.ac.cn

摘要: General representations for symmetrical and asymmetrical intermediate sp-hybridization are provided, with which the development of electronic structure in C3v-symmetrical C2H6 and the bonding configuration in C60 have been analyzed as an example. The spherical structure of C60 does not necessarily require the fourth hybrid, h4, to lie along the radial direction. Rather, h4 runs at an angle of 3.83° from the radius, in the plane bisecting a pentagon, to achieve maximum overlap with adjacent h4-hybrids. By virtue of these representations, a number of properties of covalent molecules and solids can be conveniently calculated. This work might be particularly helpful for the study of C-C bonding in curved structures of carbon, such as fullerenes, carbon nanotubes, and buckled graphene.

关键词: orbital hybridization, representation, buckled graphene, C60

Abstract: General representations for symmetrical and asymmetrical intermediate sp-hybridization are provided, with which the development of electronic structure in C3v-symmetrical C2H6 and the bonding configuration in C60 have been analyzed as an example. The spherical structure of C60 does not necessarily require the fourth hybrid, h4, to lie along the radial direction. Rather, h4 runs at an angle of 3.83° from the radius, in the plane bisecting a pentagon, to achieve maximum overlap with adjacent h4-hybrids. By virtue of these representations, a number of properties of covalent molecules and solids can be conveniently calculated. This work might be particularly helpful for the study of C-C bonding in curved structures of carbon, such as fullerenes, carbon nanotubes, and buckled graphene.

Key words: orbital hybridization, representation, buckled graphene, C60

中图分类号:  (Theory of electronic structure, electronic transitions, and chemical binding)

  • 31.10.+z
31.15.V- (Electron correlation calculations for atoms, ions and molecules) 81.05.ue (Graphene) 81.05.ub (Fullerenes and related materials)