【摘要】 为了从理论上预测与C80Cl12具有相似结构的C80X12簇存在的可能性,基于密度泛函B3LYP理论,用6-31G*基函数对富勒烯C80及其衍生物C80X12(X=H,F,Cl,Br)的几何结构、电子结构和振动频率进行了研究,得到了这些衍生物的几何结构、总能量、前线轨道能级差和反应热.计算结果表明,C80X12(X=H,F,Cl,Br)均是势能面上的稳定驻点;C80X12的隙能比C80大,并且这些加成反应都是放热的,因此它们都应该能够合成出来.更多还原

【Abstract】 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.更多还原