title: Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms.
abstract: Simulations of surface chemistry often use density functional theory with generalized gradient approximations (GGAs) for the exchange-correlation functional. GGAs have well-known limitations for gas-phase chemistry, including underestimated reaction barriers, and are largely superseded by meta-GGAs and hybrids. Our simulations of O and Li adatoms on graphene add to a growing body of evidence that GGAs have similar limitations on surfaces and that meta-GGAs and screened hybrids are computationally feasible for such systems. Meta-GGAs and screened hybrids systematically improve accuracy, just as they do for gas-phase chemistry, motivating their continued exploration in surface chemistry.
authors.affiliation: Department of Chemistry, Texas Christian University , Fort Worth, Texas 76129, United States.
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Janesko
authors.affiliation: Department of Physics, Central Michigan University , Mt. Pleasant, Michigan 48859, United States.
authors.forename: Veronica
authors.initials: V
authors.lastname: Barone
authors.affiliation: Chemistry Department, Texas A&M University at Qatar , Texas A&M Engineering Building, Education City, Doha, Qatar.
authors.forename: Edward N
authors.initials: EN
authors.lastname: Brothers