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

doi:10.1088/1674-1056/23/6/063102

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

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)

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/Abstract

摘要： General representations for symmetrical and asymmetrical intermediate sp-hybridization are provided, with which the development of electronic structure in C_3v-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 C_3v-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)

曹则贤. Intermediate sp-hybridization for chemical bonds in nonplanar covalent molecules of carbon[J]. 中国物理B, 2014, 23(6): 63102-063102.

Cao Ze-Xian (曹则贤). Intermediate sp-hybridization for chemical bonds in nonplanar covalent molecules of carbon[J]. Chin. Phys. B, 2014, 23(6): 63102-063102.

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

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

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