Organic molecules deposited on graphene: A computational investigation of self-assembly and electronic structure
ISS de Oliveira, RH Miwa - The Journal of Chemical Physics, 2015 - pubs.aip.org
We use ab initio simulations to investigate the adsorption and the self-assembly processes
of tetracyanoquinodimethane (TCNQ), tetrafluoro-tetracyanoquinodimethane (F4-TCNQ),
and tetrasodium 1, 3, 6, 8-pyrenetetrasulfonic acid (TPA) on the graphene surface. We find
that there are no chemical bonds at the molecule–graphene interface, even at the presence
of grain boundaries on the graphene surface. The molecules bond to graphene through van
der Waals interactions. In addition to the molecule–graphene interaction, we performed a …
of tetracyanoquinodimethane (TCNQ), tetrafluoro-tetracyanoquinodimethane (F4-TCNQ),
and tetrasodium 1, 3, 6, 8-pyrenetetrasulfonic acid (TPA) on the graphene surface. We find
that there are no chemical bonds at the molecule–graphene interface, even at the presence
of grain boundaries on the graphene surface. The molecules bond to graphene through van
der Waals interactions. In addition to the molecule–graphene interaction, we performed a …
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