Ga_nN_m^+(n=1~8,m=1~2)团簇的结构及稳定性的DFT研究

DFT Study on Structure and Stability of Ga_nN_m^+(n=1～8,m=1～2) Clusters

用密度泛函理论(DFT)的B3LYP方法在6-31G*水平上对GanN+(n=2~8)和GanN2+(n=1~7)阳离子团簇的几何结构、稳定性和振动频率等进行研究,得到GanN+(n=2~8)和GanN2+(n=1~7)阳离子团簇的基态结构.其中,GanN+(n=2~8)团簇在总原子数≤6时,其几何结构为平面结构,总原子数>6时,其几何结构为立体结构,N原子位于立体结构的中心;GanN2+(n=2~7)团簇在总原子数≤7时,其基态几何结构为平面结构,总原子数>7时,其基态几何结构为立体结构;原子总数为奇数的团簇Ga4N+,Ga6N+,Ga3N2+和Ga5N2+的基态结构较稳定.

The B3LYP method of density functional theory （DFT） is used to optimize geometry configuration, stability and frequency calculation of Gan N ^＋ （ n = 2 - 8） and GanN2^＋ （ n = 1 - 7） cation clusters at the level of 6-31G^＋ . Ground state of GanN^＋ （ n = 2 - 8） and GanN^＋ （n = 1 -7） clusters are obtained. The geometry of clusters transforms from a planar structure to a spacial structure as cluster sizes of GanN^＋ （n=2-8） and GanN2^＋ （n= 1 -7） are increased to 6 and 7, respectively. Among GanN^＋ （n=2- 8） and GanN2^＋ （n= 1 -7） cation clusters, Ga4N^＋, Ga6N^＋, Ga3N2^＋ and Ga5N2^＋ are stabler.