A metal-organic framework （MOF） has been obtained by using a linker extension strategy. Three di-anions of 4-（3,5-dimethyl- 1H-pyrazol-4-yl）-benzoic acid coordinate to three Cu（I） ions forming an extended trigon...A metal-organic framework （MOF） has been obtained by using a linker extension strategy. Three di-anions of 4-（3,5-dimethyl- 1H-pyrazol-4-yl）-benzoic acid coordinate to three Cu（I） ions forming an extended trigonal planar ligand, which links three di-copper paddlewheel units giving rise to a Pt304 net.展开更多
Abstract The structural and energetic properties of bimetallic AgmCun （m ＋n ≤ 5） in the cationic and anionic charged states have been investigated by density functional theory with relativistic effective core pote...Abstract The structural and energetic properties of bimetallic AgmCun （m ＋n ≤ 5） in the cationic and anionic charged states have been investigated by density functional theory with relativistic effective core potentails. The stable cationic pentamers have three-dimensional structures in contrast to anionic clusters assume planar structures. For the given cluster size the electron affinities decrease as the Cu content increases, while no clear trend can be found in adiabatic ionization potentials. The binding energy per atom also increases with the increasing Cu content and follows the order anion 〈 cation. The most probable dissociation channels of the clusters considered are also discussed.展开更多
基金supported by the U.S. Department of Energy (DOE Grants DE-FC36-07GO17033)the Welch Foundation (A-1725)+1 种基金supported by the National Science Foundation/Department of Energy under grant number NSF/CHE-0822838supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357
文摘A metal-organic framework （MOF） has been obtained by using a linker extension strategy. Three di-anions of 4-（3,5-dimethyl- 1H-pyrazol-4-yl）-benzoic acid coordinate to three Cu（I） ions forming an extended trigonal planar ligand, which links three di-copper paddlewheel units giving rise to a Pt304 net.
基金Supported by the National Natural Science Foundation of China under Grant No. 20873036the Fund for Doctorates of Henan University of Science and Technology
文摘Abstract The structural and energetic properties of bimetallic AgmCun （m ＋n ≤ 5） in the cationic and anionic charged states have been investigated by density functional theory with relativistic effective core potentails. The stable cationic pentamers have three-dimensional structures in contrast to anionic clusters assume planar structures. For the given cluster size the electron affinities decrease as the Cu content increases, while no clear trend can be found in adiabatic ionization potentials. The binding energy per atom also increases with the increasing Cu content and follows the order anion 〈 cation. The most probable dissociation channels of the clusters considered are also discussed.
