内陷在C60中的氢原子的性质

摘要

A model called short-distance spherical potential wells is established for the circumstance that a Hydrogen trapped endohedrally in the center of the fullerence molecullar C60. The energy levels and the wavefunctions of the H atom are calculated by using the basic B-splines and linear variational method. The results show that changing the depth of the potential wells will have effects on the energy levels. Special quality of atomic H in an attractive ahell was discussed and valid data has been supplied for the research of the low-dimentioal semiconductor. It is a fairly proper method to handle these sorts of problems by using variational method and B-splines.%在短程球形势阱的模型下，运用线性变分法并采用B-样条作为展开基函数计算了内陷于C60几何中心的氢原子能谱和波函数，并计算了势阱深度对能谱的影响，详细讨论了内陷氢原子表现出的一系列特殊性质，从而对低维半导体材料性能的研究提供了有效的数据；同时这一工作也表明，用线性变分法结合B-样条函数在处理这类问题时是非常有效的。