CH 2I 2 adsorption and dissociation on Ag(1 1 1) surface using density functional theory study

Abstract

Density functional theory (DFT) calculation has been performed to study the adsorption and dissociation of CH 2I 2 on Ag(1 1 1) surface at different coverages. CH 2I 2(a) with two iodine atoms bonded to Ag(1 1 1) is the main stable adsorbed species at low coverage, while CH 2I 2(a) with one iodine atom bonded to Ag(1 1 1) will dominate on the surface at high coverage. The dissociation barriers of CH 2I 2 to generate CH 2(a) species on Ag(1 1 1) also increase with the increase of coverage. Analysis of density of states shows that relatively strong interactions between CH 2I 2(a) and Ag(1 1 1) surface exist.