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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 (曹则贤)
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      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

[1] Sutton A P 1993 Electronic Structure of Materials (Oxford: Clarendon Press) p. 112
[2] Atkins P W 1983 Molecular Quantum Mechanics, 2nd edn. (Oxford: Oxford University Press) p. 250
[3] Harrison W A 1980 Electronic Structure and the Properties of Solids (San Francisco: Freeman W H and Company) p. 90
[4] Harrison W A 1999 Elementary electronic Structure (Singapore: World Scientific) pp. 53, 105
[5] Kroto H W, Heath J R, O'Brien S C, Curl R F and Smalley R E 1985 Nature 318 162
[6] Iijima S 1991 Nature 354 56
[7] Ebbesen T W (ed.) 1997 Carbon Nanotubes: Preparation and Properties (Boca Raton: CRC Press) p. 191
[8] Haddron R C 1988 Acc. Chem. Res. 21 243
[9] Haddron R C 1992 Acc. Chem. Res. 25 127
[10] Haddron R C, Brus L E and Raghavachari K 1986 Chem. Phys. Lett. 125 459
[11] Wolf E L Graphene: A New Paradigm in Condensed Matter and Device Physics (Oxford: Oxford University Press)
[12] Fasolino A, Los J H and Katsnelson M I 2007 Nat. Mater. 6 858
[13] Ehrenreich H and Spaepen F (ed.) 1994 Fullerenes, Solid State Physics, Vol. 48 (Boston: Academic Press, Inc.) p. 2
[14] Lide D R (ed.) 1997 CRC Handbook of Chemistry and Physics, 78th edn. (Boca Raton: CRC Press) pp. 9-31
[15] Satpathy S 1986 Chem. Phys. Lett. 130 545
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