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
Based on the density functional theory with generalized gradient approximation, the stable geometrical structures of one or more CO molecules adsorbed on the Al6Si cluster are investigated and the corresponding adsorp...Based on the density functional theory with generalized gradient approximation, the stable geometrical structures of one or more CO molecules adsorbed on the Al6Si cluster are investigated and the corresponding adsorption energies are also calculated. It is found that the cluster Al6Si can adsorb six CO molecules. The thermal stability of the（CO）6@Al6Si complexes is examined using the atom centered density matrix propagation molecular dynamics calculations at 373 K. The results show that two isomers of Al6Si cluster can solidly adsorb six CO molecules, and the other isomer adsorbs four ones. Therefore, the Al6Si cluster is a promising candidate for eliminating CO effectively.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.
基金supported by the National Natural Science Foundation of China(Nos.NSFC-11574125 and NSFC-11374132)the Taishan Scholar Project of Shandong Province(ts201511055)
文摘Based on the density functional theory with generalized gradient approximation, the stable geometrical structures of one or more CO molecules adsorbed on the Al6Si cluster are investigated and the corresponding adsorption energies are also calculated. It is found that the cluster Al6Si can adsorb six CO molecules. The thermal stability of the（CO）6@Al6Si complexes is examined using the atom centered density matrix propagation molecular dynamics calculations at 373 K. The results show that two isomers of Al6Si cluster can solidly adsorb six CO molecules, and the other isomer adsorbs four ones. Therefore, the Al6Si cluster is a promising candidate for eliminating CO effectively.
