Electronic structures of the negative ions Siminus;2ndash;Siminus;10: Electron affinities of small silicon clusters

摘要

Accurateabinitiocalculations have been performed to investigate the structures and energies of the negative ions of Si2ndash;Si10. The effects of polarization functions, diffuse functions, and electron correlation have been included in these calculations. In most cases, there is a good correspondence between the ground state structures of the negative ions and those of the corresponding neutral species. Adiabatic electron affinities are computed and compared with recent experimental measurements. Si3, Si5, Si8, and Si9are found to have electron affinities which are larger than their neighbors. This result is interpreted using our previous calculations on the lowhyphen;lying states of the corresponding neutral species.