C_(60)与碱金属离子相互作用的理论研究

Theoretical Study on the Interactions between C_(60) and Alkali-Metal Cations

采用密度泛函理论研究方法,在PBE/DZP水平上对M+…C60(M=Li,Na,K,Rb,Cs)复合物进行了系统的理论研究。对复合物的可能构型进行了全优化,获得了复合物的几何构型、相互作用能及电荷转移量等重要信息。计算结果表明,碱金属离子导致了复合物中C60分子C—C键长有不同程度的增长。同时,通过能量分解分析,复合物的相互作用能与碱金属离子半径呈现出规则的递变规律,并且在相互作用能的各分量中,轨道相互作用在总的吸引作用中占绝对优势。通过电荷分析很好的解释了上述结构特征和能量特征的描述。

We performed systematic theoretical studies on the M ＋……C60 （ M = Li, Na, K, Rb, Cs） complexes at PBE/DZP level using the density functional theory （DFT） method. Geometries, charge transfer, interaction energies have been obtained by geometry optimization. It was found that the alkalimetal cation is a cause of the C-C bond elongation in the complexes. At the same time, the interaction energies of the complexes versus alkali-metal cation and the orbit interaction was found to be an important driving force in the various components of interaction energy. Those shoud be attributed to be the large charge transfer in the complexes.