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

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

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.

Keywords: orbital hybridization representation buckled graphene C₆₀

Received: 20 February 2014
Revised: 17 March 2014
Accepted manuscript online:

PACS:	31.10.+z	(Theory of electronic structure, electronic transitions, and chemical binding)
	31.15.V-	(Electron correlation calculations for atoms, ions and molecules)
	81.05.ue	(Graphene)
	81.05.ub	(Fullerenes and related materials)

Corresponding Authors: Cao Ze-Xian
E-mail: zxcao@iphy.ac.cn

Cite this article:

Cao Ze-Xian (曹则贤) Intermediate sp-hybridization for chemical bonds in nonplanar covalent molecules of carbon 2014 Chin. Phys. B 23 063102

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

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