密度泛函研究Pb_(12)团簇的结构和电子性质

Density-functional Study of Structural and Electronic Properties of Pb_(12) Clusters

用密度泛函理论研究了Pb12团簇几种异构体的原子结构和电子性质,发现基态是形变二十面体笼结构,而完好的高对称性(Ih)二十面体结构是能量非常接近基态的亚稳态.高对称性团簇形成稀疏离散的电子态密度和大的电子能隙.

The lowest energy structures and electronic properties of Pb12 clusters were studied using density-functional theory. The equilibrium geometries of Pb12 clusters were determined from a number of possible structural isomers. The ground state of Pb12 clusters were found is distorted icosahedron cage, and the perfect icosahedron cage is metastable with the higher binding energy near to that of the ground of state, and the sparse and discrete electronic energy levels, and the larger energy gap.