Doping golden clusters: MAu19 and M2Au18 (M = Cu and Na) |
| |
Authors: | Feng Zhang Wei Fa |
| |
Institution: | Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures, and Department of Physics, Nanjing University, Nanjing 210093, People?s Republic of China |
| |
Abstract: | The structural and electronic properties of MAu−19 and M2Au−18 (M = Cu and Na) have been studied by the relativistic density-functional calculations. It is found that the most stable configurations of CuAu−19 and Cu2Au−18 are the face-centered and two-face-centered doped structures based upon the tetrahedral structure Au−20. In contrast, the ground states of Na-doped gold clusters (NaAu−19 and Na2Au−18) exhibit flat-cage configurations. The PES of these ground states are depicted that may be helpful to identify their configurations in the future experiments. The face-centered and two-face-centered doped tetrahedral structures of CuAu−19 and Cu2Au−18 have a large HOMO–LUMO gap, indicating that they are chemically stable. |
| |
Keywords: | Doped gold clusters Tetrahedral structure Density-functional calculations |
本文献已被 ScienceDirect 等数据库收录! |
|