INTEC   05402
INSTITUTO DE DESARROLLO TECNOLOGICO PARA LA INDUSTRIA QUIMICA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Fluctuation effects of local electric field induced by water on graphene dot band gap
Autor/es:
SERGIO DALOSTO, SILVIA TINTE
Lugar:
March 1519, 2010; Portland, Oregon
Reunión:
Congreso; APS March Meeting 2010; 2010
Resumen:
Graphene, a two-dimentional single plane of carbon atoms, has
shown to
have favorable chemical sensor properties. In particular,
ubiquitous
molecules such as water could affect the sensitivity and
selectivity of
graphene. We investigate the fluctuations in the HOMO-LUMO gap
of
graphene dots due to the interaction with water using a
combination
of first principles and molecular mechanics (QM/MM) and
classical molecular dynamics (MD).
Our major conclusion is that the HOMO-LUMO gap for both spin
flavors fluctuates following the variation of the local
electric field
at both zigzag and armchair edges. The local electric filed is
not uniform at the edges along the MD simulations. These
results may be useful in the design of sensors based on
graphene.