用DFT和MP2方法研究原子簇NiB_2,Ni_2B_2,Ni_3B_2,Ni_4B_2

Research on Structure of Clusters NiB_2,Ni_2B_2,Ni_3B_2,Ni_4B_2 with DFT and MP2 Methods

为了考察不同方法、不同基函数对计算结果的影响 ,选择了原子簇NiB2 ,Ni2 B2 ,Ni3B2 ,Ni4B2 模型 ,用DFT(Lanlldz ,Lanl2dz)和MP2 (Lanl1dz ,Lanl2dz)方法对其进行高水平的量子化学计算 .结果表明 :DFT方法和MP2方法的定性结果一致 ,计算结果存在一定差别 。

The cluster models NiB 2,Ni 2B 2,Ni 3B 2,Ni 4B 2 are calculated with different mothods(DFT,MP2) and basic functions(Lan11dz,Lan12dz) in order to observe their influence on calculation results.The results shows that the calculation results has a little difference,but qualiative one are same.It is found that basic function has little effect on caculation results by the way of MP2.