The electronic structure of Ag_n and Au_n(n=2,3,4) calculated by DV—X_α method, are different each other, and the ionization potentials of Ag_n and Au_n as a function of cluster size n exhibit an interesting 'sa...The electronic structure of Ag_n and Au_n(n=2,3,4) calculated by DV—X_α method, are different each other, and the ionization potentials of Ag_n and Au_n as a function of cluster size n exhibit an interesting 'saw—tooth' behavior. The interactions between atom Ag—Ag and Au —Au in Ag_2, Au_2 for different bond length are analyzed. The DOS of the orbitals shows those interactions directly.展开更多
Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-lY （n = 2-10） clusters in this paper. The structural optimization and the frequen...Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-lY （n = 2-10） clusters in this paper. The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level. Meanwhile, the differences in geometry, stability and electronic properties between Agn and Ag_n-lY （n = 2-10） clusters are also studied. The results show that for the doping of the yttrium atoms, the structures and the average binding lengths of the Agn clusters are greatly changed. In addition, the thermodynamic stabilities of the Agn clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_n-lY clusters are still improved compared with that of the three-dimensional Agn clusters.展开更多
基金The project supported by National Nature Science Foundation of China and National Advanced Materials Commlttee of China
文摘The electronic structure of Ag_n and Au_n(n=2,3,4) calculated by DV—X_α method, are different each other, and the ionization potentials of Ag_n and Au_n as a function of cluster size n exhibit an interesting 'saw—tooth' behavior. The interactions between atom Ag—Ag and Au —Au in Ag_2, Au_2 for different bond length are analyzed. The DOS of the orbitals shows those interactions directly.
基金supported by the National Natural Science Foundation of China(Grant No.10676022)
文摘Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-lY （n = 2-10） clusters in this paper. The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level. Meanwhile, the differences in geometry, stability and electronic properties between Agn and Ag_n-lY （n = 2-10） clusters are also studied. The results show that for the doping of the yttrium atoms, the structures and the average binding lengths of the Agn clusters are greatly changed. In addition, the thermodynamic stabilities of the Agn clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_n-lY clusters are still improved compared with that of the three-dimensional Agn clusters.
