Fluctuation effects of the electric field induced by water on a graphene dot band gap

Journal of Physical Chemistry C

Volumn 115, Issue 11, 2011, Pages 4381-4386

  Dalosto, Sergio D ^a   Tinte, Silvia ^a  

^a UNIVERSIDAD NACIONAL DEL LITORAL   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; CLASSICAL MOLECULAR DYNAMICS; FIRST-PRINCIPLES; HALF-METALLIC; HOMO-LUMO GAPS; MOLECULAR DYNAMICS SIMULATIONS; NANODOTS; UNIFORM ELECTRIC FIELDS; WATER MOLECULE;

ELECTRIC FIELDS; ELECTRIC GENERATORS; ENERGY GAP; GRAPHENE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS;

MOLECULES;

EID: 79952832943     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp109297p     Document Type: Article

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46. We have checked that, relaxing the GND atomic structure in the presence of the box of water, for the case where the dipole moment of water is maximum, the HOMO-LUMO gap changes only a few meV. This validates our approach of fixing the GND atom positions during the MD simulations.