Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms.
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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 GGAs have well-known limitations for gas-phase chemistry, including underestimated reaction barriers, and are largely superseded by meta-GGAs and hybrids.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.
author list (cited authors)
Janesko, B. G., Barone, V., & Brothers, E. N
complete list of authors
Janesko, Benjamin G||Barone, Veronica||Brothers, Edward N