The comparative study of charge effect on the size-dependence stabilities of gold clusters Aun^z （n = 2-12, z = 0/±1） in gas phase is performed at the M06-L/Lanl2dz level. The lowest-energy structures charged b...The comparative study of charge effect on the size-dependence stabilities of gold clusters Aun^z （n = 2-12, z = 0/±1） in gas phase is performed at the M06-L/Lanl2dz level. The lowest-energy structures charged by -1, 0 and ＋1 are optimized. The result shows that the geo- metries 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.展开更多
基金supported by the National Natural Science Foundation of China(21063009)the Natural Science Foundation of Inner Mongolia(2012MS0218)+1 种基金the Natural Science Foundation of Inner Mongolia(No.2014BS0206)the Graduate Student Innovation Foundation of Inner Mongulia Normal University(CXJJS13045)
文摘The comparative study of charge effect on the size-dependence stabilities of gold clusters Aun^z （n = 2-12, z = 0/±1） in gas phase is performed at the M06-L/Lanl2dz level. The lowest-energy structures charged by -1, 0 and ＋1 are optimized. The result shows that the geo- metries 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.
