PNNL

Abstract

Self-consistent, periodic, density functional theory calculations, using PW91 functional, have been performed to investigate Na and K adsorption on the C(100)(2×1) surface. Our calculations showed that Na and K adatoms preferred to occupy valley-bridge sites at the coverage (T) of 0.5ML. For the coverage of 1ML, the combination of pedestal site and valley-bridge site turned out to be energetically favored. These findings are found to be consistent with those obtained for alkali-metal adsorption on silicon and germanium surfaces. Two desorption peaks named a and ß for K adsorption have been observed and assigned to pedestal or bridge site and valley-bridge sites experimentally, while our results showed that the a and ß states should be ascribed to pedestal site and valley-bridge sites and the combination of bridge and valley-bridge site is not the local minima. Work function analysis showed that when Na and K are adsorbed on diamond surface, the work function will decrease linearly with increasing coverage, up to a minimum, and finally increase again because of the depolarization of the adsorbate, agreeing well with experiments.