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Chin. Phys. B, 2014, Vol. 23(6): 063102    DOI: 10.1088/1674-1056/23/6/063102
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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

Cao Ze-Xian
Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
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.
Keywords:  orbital hybridization      representation      buckled graphene      C60  
Received:  20 February 2014      Revised:  17 March 2014      Published:  15 June 2014
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 Intermediate sp-hybridization for chemical bonds in nonplanar covalent molecules of carbon 2014 Chin. Phys. B 23 063102

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