DFT Study of Charge Effect on the Odd-even Oscillatory Behavior in Stabilities for Gold Clusters

摘要

The comparative study of charge effect on the size-dependence stabilities of gold clusters Aunz(n = 2~12, z = 0/±1) in gas phase is performed at the M06-L/Lanl2 dz level. The lowest-energy structures charged by –1, 0 and +1 are optimized. The result shows that the geometries of the clusters with over 7 atoms tend to be cake-like. From the two- to three-dimensional geometries, the oscillatory behaviors are exhibited in the structural and electronic properties with the most pronounced in energy gap. The amplitude for the positive clusters is bigger than both the neutral and negative clusters. The neutral clusters with even number of even-coordinated atoms are more stable than the neighbors with odd number of even-coordinated atoms, as is completely reversed for the charged clusters. The oscillatory behaviors for the charged clusters are opposite to that for the neutral clusters, as is attributed to the electron-paired effect.