原子簇NiBP稳定结构与成键性质的DFT研究

DFT study on stable configurations and properties of cluster NiBP

利用DFT方法在B3LYP Lan12dz水平下对原子簇NiBP的单重态和三重态各种可能构型进行优化,计算结果表明:单重态有两个稳定构型,即具有Cs对称性的NiBP(1)(A)和Cv对称性的NiBP(1)(B);三重态也有两个稳定构型,即具有Cs对称性的NiBP(3)(A)和Cv对称性的NiBP(3)(D),原子簇NiBP(3)(A)是单、三重态中最稳定的构型;在原子簇中Ni,B,P原子间有强烈的相互作用.

Different configurations of cluster NiBP with single state and triple state had been cacluated at B3LYP/Lan12dz level.The results show that NiBP^((1))(A) with Cs symmetry and NiBP^((1))(B) with Cv symmetry are the stable ones in cluster NiBP with single state,so are NiBP^((3))(A) with Cs symmetry and NiBP^((3))(D) with Cv symmetry in cluster NiBP with triple state.In addition,NiBP^((3))(A) are the most stable one in single and triple state clusters.There is strong interaction between Ni_B,B_P and Ni_P atoms.