中文摘要：

基于密度泛函理论B3LYP/6-31G（d,p）方法,研究了Li原子与B16N16团簇的结合方式和稳定性,并分析了电子结构.结果表明,2个Li原子担载到1个B原子形成2个B-N键时最稳定,Li原子的平均结合能约为1.0eV,大于Li原子之间的结合能,Li原子不会在团簇表面发生聚集.在B16N16Lin（n=1,2,3,4,6,12）体系中,Li原子向团簇转移电子,随着Li原子数目的增加,Li原子的净电荷由0.72e减少到约0.50e,Li原子的2s轨道形成的占据轨道不断升高,体系的能隙由2.64eV减小到1.59eV.

英文摘要：

Laboratory of Atomic and Molecular Physics ＆ Functional Materials of Gansu Province; Using density functional theory B3LYP/6-31G（d,p）,the binding manners,stabilities and electronic structures of Li atoms on B16N16 cluster are investigated.The results show that the most stable structure is a pair of Li atoms supported on two B-N bonds by one B atom.The binding energy of the Li atoms is about 1.0eV which is greater than the binding energy between two Li atoms,so the Li atoms can not cluster on the surface of the cluster.The electron is transferred from the Li atoms to the cluster in the B16N16Lin（n=1,2,3,4,6,12）systems.With the increasing of the number of Li atoms,the net charge on the Li atoms is decreased from 0.72 eto 0.50 e.The occupied orbitals forming by Li 2sare pushed up gradually.The energy gap of the systems is reduced from 2.64 to 1.59 eV.