Geometry and orbital symmetry relationships of giant and hyperfullerenes: C240, C540, C960 and C1500
作者： Bo-Cheng Wang , Ying-Nan Chiu
DOI: 10.1016/0379-6779(93)90061-Z
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摘要: Abstract From the truncation of triangular faces an icosahedron, a method is devised to perceive geometrical relationship between (giant) fullerene components hyperfullerenes: C60, C240, C540, C960 and C1500. This also allows calculation number hexagonal (besides 12 pentagonal faces), vertices edges any giant such Ih symmetry. symmetry considerations, irreducible representations all σ π molecular orbitals fullerenes are deduced. The cage diameters distance two neighboring encapsulating estimated. overlap integrals nearest neighbor carbon atoms based on their orientational calculated. relative sizes may be used estimate bonding strength interaction potentials these fullerenes.
sci-hub.se 参考文章(13)
H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, R. E. Smalley, C 60 : Buckminsterfullerene Nature. ,vol. 318, pp. 162- 163 ,(1985) , 10.1038/318162A0
Bo-Cheng Wang, Ying-Nan Chiu, The Exact Icosahedral Symmetry Relations for Atomic Overlaps, Molecular Orbitals and Vibrational Species of C60 Buckyballs Journal of The Chinese Chemical Society. ,vol. 39, pp. 111- 115 ,(1992) , 10.1002/JCCS.199200018
H. S. Chen, A. R. Kortan, R. C. Haddon, D. A. Fleming, Thermodynamics of fullerene (C60) in pure oxygen, nitrogen and argon The Journal of Physical Chemistry. ,vol. 96, pp. 1016- 1018 ,(1992) , 10.1021/J100182A003
Gustavo E. Scuseria, Ab initio theoretical predictions of the equilibrium geometries of C60, C60H60 and C60F60 Chemical Physics Letters. ,vol. 176, pp. 423- 427 ,(1991) , 10.1016/0009-2614(91)90231-W
Ying-Nan Chiu, Frederick E. Wang, Symmetry-adapted cluster f -orbitals and a vector method for generally oriented f -orbital overlaps Theoretical Chemistry Accounts. ,vol. 68, pp. 179- 195 ,(1985) , 10.1007/BF00526770
R. C. Haddon, Measure of nonplanarity in conjugated organic molecules: which structurally characterized molecule displays the highest degree of pyramidalization? Journal of the American Chemical Society. ,vol. 112, pp. 3385- 3389 ,(1990) , 10.1021/JA00165A020
L. A. Girifalco, Molecular properties of fullerene in the gas and solid phases The Journal of Physical Chemistry. ,vol. 96, pp. 858- 861 ,(1992) , 10.1021/J100181A061
David E. Manolopoulos, Jonathan C. May, Sarah E. Down, Theoretical studies of the fullerenes: C34 to C70 Chemical Physics Letters. ,vol. 181, pp. 105- 111 ,(1991) , 10.1016/0009-2614(91)90340-F
P.W. Fowler, How unusual is C60? Magic numbers for carbon clusters Chemical Physics Letters. ,vol. 131, pp. 444- 450 ,(1986) , 10.1016/0009-2614(86)80563-2
W. Krätschmer, K. Fostiropoulos, Donald R. Huffman, The infrared and ultraviolet absorption spectra of laboratory-produced carbon dust: evidence for the presence of the C60 molecule Chemical Physics Letters. ,vol. 170, pp. 167- 170 ,(1990) , 10.1016/0009-2614(90)87109-5