Efficient silicon surface and cluster modeling using quantum capping potentials.
A one-electron, silicon quantum capping potential for use in capping the dangling bonds formed by artificially limiting silicon clusters or surfaces is developed. The quantum capping potentials are general and can be used directly in any computational package that can handle effective core potentials. For silicon clusters and silicon surface models, we compared the results of traditional hydrogen atom capping with those obtained from capping with quantum capping potentials. The results clearly show that cluster and surface models capped with quantum capping potentials have ionization potentials, electron affinities, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps that are in very good agreement with those of larger systems. The silicon quantum capping potentials should be applied in cases where one wishes to model processes involving charges or low-energy excitations in silicon clusters and surfaces consisting of more than ca. 150 atoms.
DiLabio
Gino A
GA
National Institute for Nanotechnology, National Research Council of Canada, W6-010 ECERF, 9107-116th Street, Edmonton, Alberta T6G 2V4, Canada. Gino.DiLabio@nrc.ca
Wolkow
Robert A
RA
Johnson
Erin R
ER