中文摘要：

使用密度泛函理论方法研究了量子点（CdSe）2与配体L（L=PH3、PH2Me、PHMe2、PMe3、NH3、NH2Me、NHMe2、NMe3）之间的相互作用及其产物的结构和性质。配体中的P或N原子与Cd原子上分别形成较强的Cd—P和Cd—N配位键,从而影响（CdSe）2的结构和电子性质。配体作用下,（CdSe）2的几何结构、电荷分布、轨道能级、吸收光谱等均发生变化,但2类配体的影响,尤其是甲基数目的影响,存在较大差异。

英文摘要：

The interaction between ligand L （ L = PH3 、 PH2 Me ,PHMe2, PMe3 , NH3 、 NH2 Me, NHMe2 , NMe3 ） and （CdSe） 2 quantum dots, as well as the structures and properties of their products, were investigated using density functional theory calculations. N or P atom in the ligand interacts with Cd, and forms a relatively strong Cd-P or Cd-N coordination bond. Influenced by the ligands, the geometrical structures, electron distribution, orbital level, and electronic absorption spectra of （CdSe）2 are more or less different from those of bare （CdSe）2. However, the N-containing ligand exhibits different behaviors, in particular to the methyl dependence, from the P-containing ligands.