Protocol for classical molecular dynamics simulations of nano-junctions in solution
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2012Access:
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Konstantinos Gkionis, Ivan Rungger, Stefano Sanvito and Udo Schwingenschlögl, Protocol for classical molecular dynamics simulations of nano-junctions in solution, Journal of Applied Physics, 112, 8, 2012, 083714-Download Item:
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Abstract:
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
Sponsor
Grant Number
Science Foundation Ireland (SFI)
07/IN.1/I945
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHED
Author: SANVITO, STEFANO; RUNGGER, IVAN
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Journal of Applied Physics112
8
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Full text availableKeywords:
nano-junctionsSubject (TCD):
Nanoscience & MaterialsDOI:
http://dx.doi.org/10.1063/1.4759291Licences: