论文部分内容阅读
在密度泛函理论的框架下,采用广义梯度近似(GGA)研究了KB_n(n=1-9)团簇的基态几何结构,系统计算了平均结合能Eb、二阶能量差分△2E、劈裂能D(n,n-1)、最高占据轨道(HOMO)与最低未占据轨道(LUMO)之间的能隙,研究表明:KB_n(n=1-9)团簇,随着团簇尺寸的变化,其稳定性逐渐增强,其中KB_3和KB_5为幻数团簇;KB_n(n=1-9)团簇的能隙随团簇总原子数的增加呈现振荡变化,态密度分析得到能隙振荡变化的原因是团簇带隙的差异.
In the framework of density functional theory, the ground state geometry of KB_n (n = 1-9) clusters has been studied by generalized gradient approximation (GGA). The average binding energy Eb, second order energy difference △ 2E, The energy gap between D (n, n-1), HOMO and LUMO can be studied. The results show that the clusters of KB_n (n = 1-9) And the stability of KB_3 and KB_5 are magic number clusters. The energy gap of KB_n (n = 1-9) cluster changes with the increase of the total atomic number of clusters, and the energy gap oscillation The reason for the change is the difference in cluster band gap.