Abstract
Geometrical parameters, total energy, heat of formation, energies of HOMO and LUMO orbitals, density of one-electron states (DOS) are determined by using of semi-empirical quantum chemistry PM3-method for isolated molecules Cn, dimers (Cn)2 and cuban-like clusters (Cn)8 for n = 20, 24, 28, 32. The results of calculations allow assuming the existence of polymerized cubic crystal structure on base of all considered small fullerenes.
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POPOV, A., BAZHIN, I. (2007). CUBIC POLYMERIZED STRUCTURES OF SMALL FULLERENES C20, C24, C28, C32 . In: Veziroglu, T.N., et al. Hydrogen Materials Science and Chemistry of Carbon Nanomaterials. NATO Security through Science Series A: Chemistry and Biology. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-5514-0_89
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DOI: https://doi.org/10.1007/978-1-4020-5514-0_89
Publisher Name: Springer, Dordrecht
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