Carbon-oxygen surface formation enhances secondary electron yield in Cu, Ag and Au

First-principles calculations coupled with Monte Carlo simulations are used to probe the role of a surface CO monolayer formation on secondary electron emission (SEE) from Cu, Ag, and Au (110) materials. It is shown that formation of such a layer increases the secondary electron emission in all systems. Analysis of calculated total density of states (TDOS) in Cu, Ag, and Au, and partial density of states (PDOS) of C and O confirm the formation of a covalent type bonding between C and O atoms. It is shown that such a bond modifies the TDOS and extended it to lower energies, which is then responsible for an increase in the probability density of secondary electron generation. Furthermore, a reduction in inelastic mean free path is predicted for all systems. Our predicted results for the secondary electron yield (SEY) compare very favorably with experimental data in all three materials, and exhibit increases in SEY. This is seen to occur despite increases in the work function for Cu, Ag, and Au. The present analysis can be extended to other absorbates and gas atoms at the surface, and such analyses will be present elsewhere.