Accurate surface chemistry beyond the generalized gradient approximation: Illustrations for graphene adatoms

Benjamin G. Janesko, Veronica Barone, Edward N. Brothers

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

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 GGAs have well-known limitations for gas-phase chemistry, including underestimated reaction barriers, and are largely superseded by meta-GGAs and hybrids.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.

Original languageEnglish
Pages (from-to)4853-4859
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume9
Issue number11
DOIs
StatePublished - Nov 12 2013

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