Papers by Keyword: Metal Cluster

Abstract: The Mo₆ cluster which has the great optical properties and chemical activity because of their unique electronic structure have been attracted attention in many fields such as phosphor and photocatalyst. However, the Mo₆ cluster it’s hard to recycling which limited its industry application because of its such small nanoscale. Immobilizing the Mo₆ cluster on 2-D material has a great value to challenge it. In this research, we study on the sulfurization process of Mo₆Br₁₂ cluster to investigate the more possibility of the immobilization of Mo₆ cluster.

Abstract: Dendrimers are highly branched organic macromolecules with successive layers or “generations” of branch units surrounding a central core. We show that tinchlorides complexes to the imines groups of a spherical polyphenylazomethine dendrimer in a stepwise fashion according to an electron gradient, with complexation in a more peripheral generation proceeding only after complexation in generations closer to the core has been completed. By further extending this strategy, it should be possible to control the number and location of metalchlorides incorporated into dendrimers for advanced nano-materials, such as nano-catalysts.

Abstract: We report the new structures of aluminum hydrides derived from the Al4 tetrahedral cages. We perform ab initio quantum chemical calculation for these new aluminum hydrides. Our calculation of binding energies of the new aluminum hydrides reveal that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al-H bonds decreases. We also calculate electronic stress tensor to evaluate the chemical bonds of these hydrides. As a result, we find that the bonds of the Al4 tetrahedral cage are strengthened as more hydrogen atoms are adsorbed on the aluminum hydrides. Our calculation of the potential energy surfaces and the regional chemical potential show that hydrogen atoms are likely to adsorb on bridge site at first.

Abstract: The size-dependent electronic structures of metal clusters Cun (n=2-20) have been calculated using density functional theory method. The results reveal that their electronic properties are almost the same as bulk material if the cluster size larger than a critical value. The properties can be understood by a surface-noncrystalline-layer model that composed of an interior crystalline-like core and an outer surface noncrystalline layer.