Surface on Surface. Survey of the Monolayer Gold−Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations
Author
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Muñoz Castro, Álvaro
Author
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Gómez, Tatiana
Author
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MacLeod Carey, Desmond
Author
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Miranda Rojas, Sebastián
Author
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Mendizábal Emaldía, Fernando
Author
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Zagal Moya, José H.
Author
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Arratia Pérez, Ramiro
Admission date
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2016-08-04T19:55:06Z
Available date
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2016-08-04T19:55:06Z
Publication date
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2016
Cita de ítem
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J. Phys. Chem. C 2016, 120, 7358−7364
en_US
Identifier
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DOI: 10.1021/acs.jpcc.5b12580
Identifier
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https://repositorio.uchile.cl/handle/2250/139897
General note
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Artículo de publicación ISI
en_US
Abstract
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Gold−graphene interaction at the interface is
evaluated through different polyaromatic hydrocarbons (PAH),
accounted by C6H6, C24H12, C54H16, and C96H18, focusing into
different energetic terms related to the overall interaction. Our
results characterize the neutral gold−PAH interaction nature with
45% of dispersion character, 35% of electrostatic, and 20% of
covalent character, suggesting that moderate van der Waals
character is mostly involved in the interaction, which increases
according to the size of the respective PAH. The resulting surface
charge distribution in the graphene model is a relevant parameter to
take into account, since the ability of the surface charge to be
reorganized over the polycyclic structure in both contact and
surrounding regions is important in order to evaluate interactions and different interacting conformations. Our results suggest
that for a Au12 contact surface of radius 4.13 Å, the covalent, electrostatic and dispersion character of the interaction are
effectively accounted in a graphene surface of about 6.18 Å, as given by circumcoronene, depicting a critical size where the overall
interaction character can be accounted.