B_(10)和KB_(10)团簇的几何结构和电子性质

GEOMETRIC STRUCTURE AND ELECTRONIC PROPERTIES OF B_(10) AND KB_(10) CLUSTERS

应用密度泛函理论(DFT)中的B3LYP方法在6-311+G(d)水平上计算并分析了B10和KB10团簇的几何结构及电子性质。同时,讨论了团簇的平均结合能、能级间隙、自然电荷分布和极化率。研究表明:B10团簇的基态为半平面构型,KB10团簇的基态是以B10半平面为配位基,并与K原子构成的配位络合物。能级间隙和平均结合能结果表明增加一个K原子改变了B原子之间的成键作用。另外,对平均线性极化率和超极化率的研究表明:基态B10团簇增加一个K原子后KB10团簇的电子结构更趋于紧凑,并具有明显的非线性光学特性。

The geometric configurations,electronic structures,vibrational frequencies,and average binding energies of B10 and KB10 clusters were studied by using the B3LYP（DFT） method at 6-311＋G（d） level.The stabilities of the ground states of B10 and KB10 clusters were analysized by means of energy gaps,average binding energies and the NBO of the ground state structures.And the polarizations were studied.