Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: S1.00107 : Effects of NO$_2$ physisorption and chemisorption on the conduction of graphene nanoribbons
Author:
Graphene nanoribbons have the potential of being used as the
functional
part of nanoelectronic gas sensors. This study focuses on the changes
induced in the conduction of graphene nanoribbons upon adsorption
of NO$_2$.
Both chemisorption and physisorption situations, i.e., NO$_2$
adsorption
with and without chemical bond formation, are studied. We use ab
initio electronic
structure calculations with MP2 correlation energy in order to
optimize
the structures of graphene nanoribbons, with hydrogen-terminated
edges,
in presence of NO$_2$. Subsequently, quantum conductance calculations
are performed using Green's function implementation of the
Landauer's approach.
We explain different conductance modulation patterns in terms of
charge transfer and dipole interactions. The results clarify some
of the
basic functionality issues of nanoelectronic-based gas sensors.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.S1.107
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