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Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
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10.1063/1.3569134
/content/aip/journal/jcp/134/13/10.1063/1.3569134
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/13/10.1063/1.3569134

Figures

Image of FIG. 1.
FIG. 1.

Top view geometry of the H–benzene system. Carbon atoms are in yellow, hydrogens in blue.

Image of FIG. 2.
FIG. 2.

Binding energy curve for H on benzene. Blue squares and line are DMC calculations and Morse potential fitted to the DMC data, respectively. The DMC error bars are smaller than the size of the points. Red dot: MP2 (Ref. 3); green diamond: CCSD(T) (Ref. 3); black line: DFT-D; red dashed line: PBE; green dashed line: vdW-DF; blue dotted line: LDA.

Image of FIG. 3.
FIG. 3.

Top view geometry of the H–coronene system. Carbon atoms are in yellow, hydrogens in blue.

Image of FIG. 4.
FIG. 4.

Binding energy curve for H on coronene. Blue squares: DMC calculations; solid blue line: Morse potential fitted to the DMC data; double dotted-dashed line: MP2 data (Ref. 3); black line: DFT-D; red dashed line: PBE; green chain line: vdW-DF; blue dotted line: LDA.

Image of FIG. 5.
FIG. 5.

Top view geometry of the primitive cell of the H–graphene system. Carbon atoms are in yellow, hydrogen in blue.

Image of FIG. 6.
FIG. 6.

Binding energy curve for H on graphene. Blue squares: DMC calculations; black line: DFT-D; red dashed line: PBE; green chain line: vdW-DF; blue dotted line: LDA.

Tables

Generic image for table
Table I.

Morse potential parameters [see Eq. (4) in the text] for the DMC physisorption energies of hydrogen on benzene and coronene. MP2 and CCSD(T) data are from Ref. 3. For benzene, the MP2 and CCSD(T) data are single point calculations, with the H atom at a distance of 3.11 Å from the center of the benzene molecule. DFT data with various exchange-correlation functionals are also reported. Error bars are estimated from the Morse fitting procedure.

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/content/aip/journal/jcp/134/13/10.1063/1.3569134
2011-04-04
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/13/10.1063/1.3569134
10.1063/1.3569134
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