Nová publikace naší studentky Markéty Stachové

Adsorption of atomic and molecular monolayers on Pt-supported graphene
(Elsevier)

Markéta Stachová, Matúš Dubecký, and František Karlický

Abstract

Adsorption energies of monolayers of noble gases (Ar, Kr, Xe) and small molecules (N, O, CO, CH, CH, and CH) on graphene supported by Pt(111) surface were computed by DFT, corrected for temperature and zero-point effects, and, compared to the recent temperature-programmed desorption experiments (Smith et al., 2016). The results indicate that some of the considered DFT exchange–correlation functionals reasonably well describe molecule-graphene/Pt(111) noncovalent interactions. For selected models, fixed-node diffusion Monte Carlo computations were used for ultimate cross-validation of interaction energies between the molecule and free-standing graphene.