INVESTIGADORES
TINTE silvia Noemi
congresos y reuniones científicas
Título:
Fluctuation effects of local electric field induced by water on graphene dot band gap
Autor/es:
S. D. DALOSTO; SILVIA TINTE
Lugar:
Portland, Oregon
Reunión:
Congreso; American Physical Society March Meeting 2010; 2010
Institución organizadora:
American Physical Society
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.