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Abstract: Based on the recently isolated and characterized nanotube-like D 5 h C90 fullerene, the nonclassical hept-C100 fullerene created by inserting symmetrically five C2 around the circumference of D 5 h C90 and its derivatives C100 X 10 (X =H, F, Cl, and Br) have been reported here. The geometrical structures and electronic properties of them are studied using density functional theory (DFT) at the B3LYP/6-31G∗ level of theory. The reaction energies, HOMO–LUMO gaps, and aromaticities all show that the nonclassical fullerene derivatives C100H10, C100F10, C100Cl10, and C100Br10 are molecules with high stability; the stable behavior resembles the well-known C50 X 10 (X =H, F, Cl, and Br). It is quite possible that they can be synthesized experimentally. [Copyright &y& Elsevier]

Abstract: Ab initio and density functional theory (DFT) methods at the HF/6-31G*, B3LYP/6-31G*, MP2/6-31G*, and MP2/TZVP levels of theory were applied to the investigation of the relative stability of six fullerene isomers of C32. Full geometry optimization of the systems was carried out and electrostatic potential distributions were calculated. The effect of electron correlation on the electrostatic potential distribution of C32 isomers was analyzed. [Copyright &y& Elsevier]