title: Influence of graphene coating on the adsorption and tribology of Xe on Au(1 1 1) substrate.
abstract: The adsorption and tribological properties of graphene have received increasing attention for the further development of graphene-based coatings in applications. In this work, we performed first principles calculations with the inclusion of the nonlocal van der Waals correction to study the effect of graphene coating on the adsorption geometries, sliding frictions and electronic properties of Xe monolayer on the Au(1 1 1) substrate. The calculated activation energies indicate that Xe becomes movable on pure Au(1 1 1) surface at a temperature of around 30 K, whereas its motion can be activated only at a high temperature of ~50 K on graphene and on graphene-coated Au(1 1 1) substrates, in good agreement with recent experimental measurements by quartz crystal microbalance technique.
authors.affiliation: Chengdu Green Energy and Green Manufacturing Technology R&D Center, Sichuan, 620107, People's Republic of China. Beijing Computational Science Research Center, Beijing, 100084, People's Republic of China.
authors.forename: Y N
authors.initials: YN
authors.lastname: Zhang
authors.forename: V
authors.initials: V
authors.lastname: Bortolani
authors.forename: G
authors.initials: G
authors.lastname: Mistura