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Theoretical study on fullerene C80′s derivatives C80X12(X=H, F, Cl, Br)
Shen, Hong-Tao (1); Wang, Dong-Lai (2); Sun, Xiao-Ping (2); Zhai, Yu-Chun (1)
2010, 31 (2):
217-220.
DOI: -
Based on the B3LYP density functional theory, the equilibrium geometrics, electronic structures and vibration frequencies of the C80 fullerene and its derivatives C80X12(X=H, F, Cl, Br) were studied using 6-31G* basis set to theoretically predict the stability of C80X12. The geometry, total energy, frontier orbital energy gap and the heat of reaction of these derivatives were presented. The calculated results indicated that all the four structures as above are the stationary points on the potential energy surface of C80X12(X=H, F, Cl, Br) molecules, and the LUMO-HOMO gap energy of C80X12 are higher than C80 and all of these addition reactions are exothermic. Therefore, it is quite possible to synthesize the C80X12 experimentally.
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