Accurate surface chemistry beyond the generalized gradient approximation

Illustrations for graphene adatoms

Benjamin G. Janesko, Veronica Barone, Edward Brothers

Research output: Contribution to journalArticle

11 Citations (Scopus)

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 GGAs have well-known limitations for gas-phase chemistry, including underestimated reaction barriers, and are largely superseded by meta-GGAs and hybrids.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
Publication statusPublished - 12 Nov 2013

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Adatoms
Graphite
Surface chemistry
Graphene
adatoms
graphene
Gases
chemistry
gradients
approximation
Density functional theory
vapor phases
simulation
density functional theory

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Accurate surface chemistry beyond the generalized gradient approximation : Illustrations for graphene adatoms. / Janesko, Benjamin G.; Barone, Veronica; Brothers, Edward.

In: Journal of Chemical Theory and Computation, Vol. 9, No. 11, 12.11.2013, p. 4853-4859.

Research output: Contribution to journalArticle

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