With the concept of super-atom, first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters, AlnHn＋2. In the new cluste...With the concept of super-atom, first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters, AlnHn＋2. In the new clusters, the aluminum core-frame acts as a super-atom with n vertexes and 2n A1-A1 edges, which allow to adsorb n hydrogen atoms at the top-site and 2n at the bridge-site. Using Al12H36 as the basic unit, stable chain structures, （Al12H36）m, have been constructed following the same connection mechanism as for （A1H3）n linear polymeric structures. Apart from high hydrogen percentage per molecule, calculations have shown that these new clusters possess large heat of formation values and their combustion heat is about 4.8 times of the methane, making them a promising high energy density material.展开更多
ZnO-Au_(25) nanocomposites were synthesized by doping Au_(25) nanoclusters into the porous Zn O nanospheres. It was notable that the ultrasmall Au_(25) nanoclusters possessed uniform sizes and fine dispersibility on t...ZnO-Au_(25) nanocomposites were synthesized by doping Au_(25) nanoclusters into the porous Zn O nanospheres. It was notable that the ultrasmall Au_(25) nanoclusters possessed uniform sizes and fine dispersibility on the porous ZnO supports. A considerable correlation between the loading of Au_(25) nanoclusters and the photocatalytic activity was found. Compared with the pure ZnO nanospheres, the ZnO-Au_(25) nanocomposites exhibited more efficient photocatalytic activity in terms of degradation of Rhodamine B(RhB) in an aqueous solution. In addition, the possible photocatalytic mechanisms are discussed in this work. This strategy may be helpful for preparing other novel hybrid nanocomposites with well-defined structures and superior performances.展开更多
基金This work was supported by the Swedish Research Council, Swedish National Infrastructure for Computing, the National Natural Science Foundation of China （No.10534010 and No.20925311）, the Funda-mental Research Funds for the Central Universities （No.201103255）, and the China Scholarship Council.
文摘With the concept of super-atom, first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters, AlnHn＋2. In the new clusters, the aluminum core-frame acts as a super-atom with n vertexes and 2n A1-A1 edges, which allow to adsorb n hydrogen atoms at the top-site and 2n at the bridge-site. Using Al12H36 as the basic unit, stable chain structures, （Al12H36）m, have been constructed following the same connection mechanism as for （A1H3）n linear polymeric structures. Apart from high hydrogen percentage per molecule, calculations have shown that these new clusters possess large heat of formation values and their combustion heat is about 4.8 times of the methane, making them a promising high energy density material.
基金the National Natural Science Foundation of China (51472001, 21201001, 21571001)Anhui Provincial Natural Science Foundation (1208085QB25)+2 种基金the Ph.D. Start-up Fundthe Youth Back-bone Program of Anhui Universitythe 211 Project of Anhui University
文摘ZnO-Au_(25) nanocomposites were synthesized by doping Au_(25) nanoclusters into the porous Zn O nanospheres. It was notable that the ultrasmall Au_(25) nanoclusters possessed uniform sizes and fine dispersibility on the porous ZnO supports. A considerable correlation between the loading of Au_(25) nanoclusters and the photocatalytic activity was found. Compared with the pure ZnO nanospheres, the ZnO-Au_(25) nanocomposites exhibited more efficient photocatalytic activity in terms of degradation of Rhodamine B(RhB) in an aqueous solution. In addition, the possible photocatalytic mechanisms are discussed in this work. This strategy may be helpful for preparing other novel hybrid nanocomposites with well-defined structures and superior performances.
