B$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;$lt;/sub$gt;Y($lt;i$gt;n$lt;/i$gt;=1–11)团簇的结构和电子性质

利用密度泛函理论TPSSh方法对B采用6-311+G(d), 对Y采用Lanl2dz相对论有效势基组, 研究了B_nY (n=1–11)团簇的平均结合能、二阶能量差分、最高分子占据轨道和最低空轨道之间的能级间隙、极化率和第一静态超极化率等物理化学性质. 结果表明, 随着尺寸的增大, B_nY (n=1–11)团簇的最低能量结构从平面逐步演变为立体结构. 随硼原子数n的增加, 团簇的平均结合能表明了较好的热力学稳定性, 有利于Y掺杂B团簇形成较大的块体材料.二阶能量差分表明基态B₃Y, B₅Y和B₇Y团簇较相邻团簇稳定. 能隙表明了基态B₃Y, B₅Y, B₇Y和B₉Y的化学稳定性较高. 综合说明B_nY (n=1–11)硼团簇中, 基态B₃Y, B₅Y和B₇Y具有较好的稳定性. 极化率表明基态B_nY团簇的电子结构随B原子的增加趋于紧凑, 第一静态超极化率表明基态B₅Y, B₄Y, B₃Y和B₆Y平面结构的团簇具有明显的非线性光学性质, 为寻找性能优异的非线性光学材料提供了一定的参考. 关键词： 密度泛函TPSSh方法 nY (n=1–')" href="#">B_nY (n=1– 11)团簇 几何结构 电子性质

Structural and electronic properties of the BnY (n=1-11) clusters

The geometric structures, electronic properties, average binding energies, second-order energy differences and energy gaps of B_nY (n=1-11) clusters are systematically studied using the density functional theory (DFT) TPSSh method with 6-311+G(d) basis set for B atoms and Lanl2dz relativistic effective core potential basis set for Y atom. It is found that with the size increasing, the lowest energy structures of B_nY (n=1-11) clusters gradually evolve from planar shape to cubic structure. With the atoms of B increasing, the average binding energies of the ground state of B_nY (n=1-11) clusters increase. The second-order energy differences and the energy gaps of the ground states of B_nY (n=1-11) clusters show that B₃Y, B₅Y and B₇Y clusters possess relatively high stabilities. The polarization and the first static hyperpolarizability studied show that the plane structures of B₅Y, B₄Y, B₃Y and B₆Y clusters have larger nonlinear optical properties.
Keywords： TPSSh method (DFT) nY (n=1-11) clusters')" href="#">B_nY (n=1-11) clusters geometric structure electronic property