Alkali metal induced effects on coadsorbed carbon monoxide on Co(0001): A density functional theory study

摘要

The coadsorption of CO on alkali metal (AM=Li, Na and K) precovered-Co(0001) are studied b density functional theory. Calculations indicate that the presence of AM atom strongly enhances the stabilization of CO with substrate surface, lowers the surface potential around CO molecule and weakens C-O bond. These findings are compared with the increasing coverage of CO and it is demonstrated that CO adsorption is affected by a short-range AM-CO electrostatic attraction interaction at a short distance (less than 3?), particularly an ionic bonding trend between AM~(δ+) and O~(δ-) attraction in a p(2×2)-(AM+2CO) overlayer.