Charge distribution changes in noble metal decorated Graphene induced by the adsorption of inert gases: A DFT cluster approach.

Research in noble metal decorated graphene has been gaining interest in recent years, because of its promising potential in gas sensing and detection. Using a density functional theory cluster approach, we explored the charge distribution changes induced by the adsorption of the inert gases He, Ne, Ar. Kr and Xe, in a graphene like cluster decorated with palladium and silver. We think that, a better knowledge of the charge redistribution, will help to improve the noble-metal-graphene sensor design. Changes in the charge distribution were determined via electron density difference analysis. Vertical electron affinity, vertical first ionization potential and vertical electronegativity of the palladium, silver and graphene clusters were also calculated. In addition, Voronoi and Hirschfeld population analysis were done.