Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
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2016Access:
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Roychoudhury, S., Motta, C., Sanvito, S., Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory, Physical Review B - Condensed Matter and Materials Physics, 93, 4, 2016, 045130-Download Item:
Abstract:
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene
molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating
total energy differences between different charge-separated states, and it does not consist in determining a
quasiparticle spectrum. We demonstrate that the simple local density approximation provides a good description
of the level alignment along the entire binding curve, with excellent agreement to experiments at an infinite
separation and to
GW
calculations close to the bonding distance. The method also allows us to explore the
effects due to the presence of graphene structural defects and of multiple molecules. In general, all our results
can be reproduced by a classical image charge model taking into account the finite dielectric constant of
graphene
Author's Homepage:
http://people.tcd.ie/mottachttp://people.tcd.ie/sanvitos
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Author: MOTTA, CARLO; SANVITO, STEFANO
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Physical Review B - Condensed Matter and Materials Physics93
4
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Constrained density functional theoryDOI:
https://doi.org/10.1103/PhysRevB.93.045130Metadata
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