Modeling of nanoscale electronic devices in water requires the evaluation of the transport properties averaged over the possible configurations of the solvent. They can be obtained from classical molecular dynamics for water confined in the device. A series of classical molecular dynamics simulations is performed to establish a methodology for estimating the average number of water molecules N confined between two static and semi-infinite gold electrodes. Variations in key parameters of the simulations, as well as simulations with non-static infinite gold surfaces of constant area and with anisotropically fluctuating cell dimensions lead to less than 1% discrepancies in the calculated N. Our approach is then applied to a carbon nanotube placed between the gold electrodes. The atomic density profile along the axis separating the slabs shows the typical pattern of confined liquids, irrespective of the presence of the nanotube, while parallel to the slabs the nanotube perturbs the obtained profile.
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15 October 2012
Research Article|
October 19 2012
Protocol for classical molecular dynamics simulations of nano-junctions in solution
Konstantinos Gkionis;
Konstantinos Gkionis
1
KAUST
, PSE Division, Thuwal 23955-6900, Kingdom of Saudi Arabia
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Ivan Rungger;
Ivan Rungger
2
School of Physics and CRANN, Trinity College
, Dublin 2, Ireland
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Stefano Sanvito;
Stefano Sanvito
2
School of Physics and CRANN, Trinity College
, Dublin 2, Ireland
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Udo Schwingenschlögl
Udo Schwingenschlögl
a)
1
KAUST
, PSE Division, Thuwal 23955-6900, Kingdom of Saudi Arabia
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a)
Author to whom correspondence should be addressed. Electronic mail: [email protected].
J. Appl. Phys. 112, 083714 (2012)
Article history
Received:
July 25 2012
Accepted:
September 25 2012
Citation
Konstantinos Gkionis, Ivan Rungger, Stefano Sanvito, Udo Schwingenschlögl; Protocol for classical molecular dynamics simulations of nano-junctions in solution. J. Appl. Phys. 15 October 2012; 112 (8): 083714. https://doi.org/10.1063/1.4759291
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