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 GGAs have well-known limitations for gas-phase chemistry, including underestimated reaction barriers, and are largely superseded by meta-GGAs and hybrids.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 language | English |
|---|---|
| Pages (from-to) | 4853-4859 |
| Number of pages | 7 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 9 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 12 Nov 2013 |
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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 journal › Article
}
TY - JOUR
T1 - Accurate surface chemistry beyond the generalized gradient approximation
T2 - Illustrations for graphene adatoms
AU - Janesko, Benjamin G.
AU - Barone, Veronica
AU - Brothers, Edward
PY - 2013/11/12
Y1 - 2013/11/12
N2 - 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 GGAs have well-known limitations for gas-phase chemistry, including underestimated reaction barriers, and are largely superseded by meta-GGAs and hybrids.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.
AB - 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.
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U2 - 10.1021/ct400736w
DO - 10.1021/ct400736w
M3 - Article
VL - 9
SP - 4853
EP - 4859
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 11
ER -