Stimulated by recent preparation and characterization of the first C72C14 fullerene derivative with one fused pentagons, the C72 fullerene and its exohedral derivatives C72X4(X = H,F,Cl)have been reported here. The molecular electrostatic potential,HO-MO-LUMO gap energies,reaction energies,nucleus independent chemical shifts(NICS)and harmonic frequencies have been studied with the density functional theory method at the B3LYP/6-31G+ level. The calculated results indicate that the negative potential on C72( #11188) outside the sphere is localized in the neighbourhood of the abutting pentagon sites and both the hexagon-pentagon-hexagon vertex fusions. They constitute the most probable active sites in chemical reactions. Three structures are the stationary points on the potential energy surface of C72X4 molecules,and the LUM0-H0M0 gap energies of C72X4, are higher than C72(#11188)and all of these addition reactions are exothermic. They were highly aromatic.Therefore,it is quite possible to be synthesized experimentally.%在混合密度泛函B3LYP理论下,用6-31G*基函数对富勒烯C72及其衍生物C72X4(X=H,F,Cl)进行了几何构型优化.计算了分子静电势、前线轨道能级差、反应能、核独立化学位移(NICS)和振动频率.计算结果表明,C72(#11188)球外负静电势出现在一对相邻五边形公共顶点以及两个六边形-五边形-六边形公共顶点区域,这些点即为化学反应中最可能的活性点；C72X4均是势能面上的稳定驻点；C72X4的能隙比C72 大,这些加成反应都是放热的,并且具有很强的芳香性.因此它们都有可能合成出来.
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