巴基球C60内嵌原子(Li,Na,K,Rb,Cs;F,Cl,Br,I)的稳定存在位置及其复合物的几何与电子结构

本文用量子化学EHMO/ASED方法对巴基球C60内嵌原子(A=Li,Na,K,Rb,Cs;F,Cl,Br,I)进行了计算。结果表明除Li、Na外,其它元素当置于C60笼中心附近时,复合物能量最低,最稳定;对于内嵌Li、Na原子的巴基球(Li@C60)及(Na@C60),当Li、Na位于围绕中心的一个球壳层(r～1.5A)内时最稳定。

STUDY ON THE STABLE POSITIONS OF THE CONTAINING ATOMS IN THE ATOM-CONTAINING BUCKYBALLS (A@C60)(A=Li,Na,K,Rb,Cs;F,Cl,Br,I) AND THEIR ELECTRONIC STRUCTURES

The stable positions of the containing atoms and the electronic structures of the atom-containing buckyballs(A@C60)(A=Li,Na,K,Rb,Cs;F,Cl,Br,I)have been calculated by quantum-chemical EHMO/ASED method. In calculation,five representative directions are chosen: (l)the direction along from the center of the C60 cage to the center of the five-ring onthe cage surface, (2)the direction along from the center of the cage to the atom C on the cage surface, (3)the direction along from the center of the cage to the center of the six-ring on the cage surface, (4)the direction along from the center of the cage to the middle-point of the long C-C bond, (5)the direction along from the center of the cage to the middle-point of the short C-C bond. The results show that the systems are most stable,when the containing atoms,except Li and Na,are put at the center of the cage. For Li and Na,(Li@C60)and (Na@C60) are most stable, when Li or Na is put in a spherical shell,of which the radius is about-1. 5 A.