YbSi_n团簇的几何及电子结构性质相对论密度泛函研究

Geometric and electronic properties of the neutral and charged YbSin clusters:a relativistic density functional investigation

利用广义梯度近似相对论密度泛函研究具有不同自旋多重度YbSin（n=1-6）团簇的几何和电子结构性质,计算并讨论了总键能、稳定的几何结构,找出了YbSin团簇的一系列稳定结构。结果表明：YbSin（n=1-6）团簇的最稳定结构具有与低能态Sin＋1结构相似的框架。

The neutral and charged YbSin （n= 1-6） clusters of different spin configurations are systematically investigated by using the relativistic density functional theory with generalized gradient approximation. The total bonding energies and equilibrium geometries are calculated and discussed. The optimized geometries indicate that the most stable YbSin clusters are analogous to low-lying Sin-1 clusters in framework.