【摘要】 本文应用自治场X_α散射波(SCF-X_α-SW)方法计算了Cu_n(n=2～7)原子簇的电子结构和束缚能。计算结果表明,原子簇束缚能和能级分布敏感于它的尺寸和局域对称性。结合原子簇束缚能和它的键合特征分析,确定了稳定原子簇的几何构型。对稳定原子簇,它们的束缚能和费米能级随其尺寸增大具有奇偶变化特性。费米能级上的电子配对影响着原子簇束缚能和费米能级的奇偶变化特性。这些计算结果得到了有关实验的支持。更多还原

【Abstract】 In this paper, the electronic structure and the binding energy of Cus cluster have been evaluated using the Self-Consistent Xa Scattering-Wave (SCF-Xa-SW) method. The calculating result shows that the binding energy and energy spectra of Cua cluster are sensitive io its size and local symmetry. Based on the analyses of the binding energy and the bonding feature of Cun clusters, the geometrical configurations of the stable Cun clusters are determined. The binding energies and Fermi levels of the stable Cun clusters have the even/odd alternations with their size being increased. The even/odd alternations is affected by the pairing of the electrons on the Fermi level. The above calculating results agree with the related experiments.更多还原