Description

ABSTRACT

Adsorption of rare-gas atoms on a three layer model of Cu(111) surface was studied at the DFT level with two different functionals. The binding energy values increase from He to Ar, then decreases somewhat to Kr. For He, atop atom site seems most favourable, for others it is the bridge site. Bond distances change little from He to Kr, and for binding sites. Various other molecular parameters such as dipole moment, HOMO and LUMO energies, charges on various moieties, electronegativity and electrophilicity values are shown as function of adsorbate-metal distance. Density of states (DOS) plots also show effect of rare-gas atoms.

Keywords : Adsorption, rare-gas atom, Cu(111) surface, DFT, functionals