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应用相对论有效核势密度泛函理论计算方法研究了 Cu- n 和 Cun CO-簇的平衡几何构型、稳定性、主要碎片化模式、CO吸附能及其团簇的光谱性质 .计算结果表明 ,奇数簇 Cu- n 的电离势比其相邻偶数簇 Cu- n 的电离势大 ;奇数的 Cu5CO- 簇有最大的 CO解离能 .奇数铜簇阴离子相对较高的稳定性与近似浆汁模型的 8电子电子闭壳层效应一致 .计算得到的 Cu- n 簇碎片化能量表明 ,较小 Cu- n 的优势解离通道与其包含 Cu原子数目的奇偶性有关 ,偶数的 Cu- n 簇主要解离为 Cu原子和 Cu- n- 1 ,而奇数 Cu- n 簇易以解离成铜的二聚物 Cu2和 Cu- n- 2 .基于密度泛函理论计算 ,讨论了这些簇的静态极化率和 CO吸附性质与簇大小的关系
The equilibrium geometry, the stability, the main fragmentation patterns, the CO adsorption energies and the spectral properties of the clusters of Cu-n and Cun CO-clusters were studied using the relativistic effective nuclear density functional theory calculations. The ionization potentials of odd cluster Cu-n are larger than the ionization potentials of their adjacent even clusters Cu-n.The odd number of Cu5CO clusters have the largest CO dissociation energy.The relatively high stability of the odd cluster anions and the approximate juice model The results show that the dominant dissociation channels of smaller Cu-n are related to the parity of their number of Cu atoms and the main solution of even-numbered Cu-n clusters The Cu2 + and Cu2 + ions, which are Cu atoms and Cu-n-1, are easily dissociated into copper by odd-numbered Cu-n clusters. Based on the density functional theory calculations, the static polarization Rate and CO adsorption properties and cluster size relationship