Pt_n^(0,±)(n=2～4)团簇的结构和稳定性的密度泛函理论研究

DFT study of geometrical structures and stable properties of Pt_n^(0,±)(n=2～4) clusters

采用密度泛函理论(Density Function Theory,DFT)中的B3LYP和B3PW 91方法,在LanL2DZ赝势基组水平上对Ptn0,±(n=2~4)团簇的几何构型和稳定性进行了研究,主要从振动频率、能级、解离能3个方面进行了分析.研究表明:铂三聚物的中性、阴离子和阳离子最稳定结构都为等腰三角形;四聚物的中性、阴离子的最稳定结构都是二面体,阳离子则是正四面体结构最稳定.所计算的结果都与实验值相符合.

Geometrical structures stablity properties of Ptn^0,±（n=2-4）clusters were studied by using B3LYP and B3PW91 at Lanl2DZ levels with density functional theory（DFF） from three aspects including vibrational frequencies, energy levels and detachment energies. The result shows the isosceles triangle is the most stable structure of Pt trimer of neutral, anion and cation, the dihedral is more stable than other structures of neutral and anion platinum tetramer, but the tetrahedral geometry is the lowest energy structure of tetramer cation. All results are in agreement with the experiment to some extent.