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应用密度泛函理论(DFT)B3LYP方法在6-311+G(d)水平上计算并分析了KBn(n=1~10)团簇的几何结构及电子性质和极化率.通过研究团簇的平均结合能、能级间隙、二阶能量差分分析了团簇的稳定性规律,研究表明:KBn(n=1~10)团簇基态多数为立体构型,能级间隙和二阶能量差分结果表明KB3与KB9是幻数团簇.对团簇基态的极化率研究表明KBn团簇的电子结构随B原子的增加趋于紧凑,基本形成了一定的堆积方式.静态第一超极化率研究表明KB8与KB4两种平面构型的团簇具有较好的非线性光学性能.
The geometric structure, electronic properties and polarizability of KBn (n = 1-10) clusters at 6-311 + G (d) were calculated and analyzed by density functional theory (DFT) B3LYP method. The results show that the majority of the ground states of KBn (n = 1-10) are of three-dimensional configuration, the energy gap and the second-order energy difference The results show that KB3 and KB9 are magic number clusters.Studies on the polarization of cluster ground states show that the electronic structure of KBn clusters tends to be compact with the increase of B atoms and forms a certain accumulation mode basically.The static first hyperpolarization Rate studies show that KB8 and KB4 two kinds of planar configuration clusters have better nonlinear optical properties.