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Download fileSimulating the Nanomechanical Response of Cyclooctatetraene Molecules on a Graphene Device
journal contribution
posted on 31.01.2019, 00:00 authored by Sehoon Oh, Michael F. Crommie, Marvin L. CohenWe investigate the
atomic and electronic structures of cyclooctatetraene
(COT) molecules on graphene and analyze their dependence on external
gate voltage using first-principles calculations. The external gate
voltage is simulated by adding or removing electrons using density
functional theory calculations. This allows us to investigate how
changes in carrier density modify the molecular shape, orientation,
adsorption site, diffusion barrier, and diffusion path. For increased
hole doping, COT molecules gradually change their shape to a more
flattened conformation and the distance between the molecules and
graphene increases while the diffusion barrier drastically decreases.
For increased electron doping, an abrupt transition to a planar conformation
at a carrier density of −8 × 1013 e/cm2 is observed. These calculations imply that the shape
and mobility of adsorbed COT molecules can be controlled by externally
gating graphene devices.