氢、氮、铍、锂原子在缺陷富勒烯C_x(X=58～62)中的吸附与渗透

碳富勒烯包合物由于潜在的应用前景受到广泛关注.我们采用第一性原理方法计算了氢、氮、锂、铍原子在不同碳富勒烯中的吸附和穿越.根据原子在不同碳富勒烯笼中的势能曲线,我们给出了原子穿越碳富勒烯笼的势垒和势阱,归纳出原子穿越碳笼机理分为插入机理、渗透机理以及插入机理和渗透机理的混合机理.

Adsorption and penetration of defective CX (X=58-62) fullerenes by H, N, Be and Li atom

Carbon fullerene inclusion compound attracted widespread attention because of potential applications. We use the first-principles method to calculate the adsorption and penetration by hydrogen, nitrogen, lithium, beryllium atoms in the carbon fullerenes. According to the atomic potential energy curves of carbon fullerene cages, we give the energy barrier and well for atoms adsorb and penetrate the carbon fullerene cages. We summarized the mechanism of an atom through the carbon cage could be divided into insertion mechanism, penetration mechanism, and combination mechanism consisted of the formers.