Author/Authors :
Ma، نويسنده , , S.H. and Zu، نويسنده , , X.T. and Xiao، نويسنده , , H.Y. and Nie، نويسنده , , J.L.، نويسنده ,
Abstract :
The adsorption of adatom S on the unreconstructed Ir(1 0 0) surface is studied using projector-augmented-wave method based on density-functional theory. It is confirmed that S energetically favors the fourfold hollow site for both the p(2 × 2) and c(2 × 2) phases. The optimized geometries are in reasonable agreement with the LEED results. Also, vibrational frequencies, work-function change and density of states are presented for adatom S in the hollow site.
