【摘要】 从第一性原理出发,利用密度泛函理论中的广义梯度近似(GGA)对Zrn(n=2—16)团簇进行了结构优化、能量和频率计算.在充分考虑自旋多重度的前提下,对每一具体尺寸的团簇,得到了多个平衡构型,并根据能量高低确定了团簇的基态结构.综合团簇的结合能、离解能、二阶能量差分以及团簇的最高占据轨道(HOMO)和最低未占据轨道(LUMO)间的能隙可知Zr2,Zr5,Zr7,Zr13和Zr15比其他团簇的稳定性高.Zr13团簇的结构是具有Ih对称性的正二十面体,而且Zr13的稳定性在所有团簇中是最高的.更多还原

【Abstract】 The geometries,total energies,and frequencies of Zr_n（n=2—16） clusters have been systematically investigated by using density functional theory with the generalized gradient approximation.The equilibrium geometries for different spin multiplicities as well as the ground-state structures have been determined.The calculated results on the averaged binding energy, fragmentation energy, second-order difference of cluster energies as well as the HOMO-LUMO gap of the Zr_n（n=2—16） clusters indicate that the relative stabilities of Zr₂,Zr₅,Zr₇,Zr 13 ,Zr 15 are stronger than clusters of other sizes. The true ground state for Zr 13 cluster has icosahedral structure with I_h symmetry,and the stability of Zr 13 is the strongest of all the investigated clusters.更多还原