Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions
Type
ArticleAuthors
Gkionis, KonstantinosObodo, Tobechukwu Joshua

Cucinotta, Clotilde S.
Sanvito, Stefano
Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014-07-23Permanent link to this record
http://hdl.handle.net/10754/575907
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Show full item recordAbstract
The properties of liquids in a confined environment are known to differ from those in the bulk. Extending this knowledge to geometries defined by two metallic layers in contact with the ends of a carbon nanotube is important for describing a large class of nanodevices that operate in non-aqueous environments. Here we report a series of classical molecular dynamics simulations for gold-electrode junctions in acetone, cyclohexane and N,N-dimethylformamide solutions and analyze the structure and the dynamics of the solvents in different regions of the nanojunction. The presence of the nanotube has little effect on the ordering of the solvents along its axis, while in the transversal direction deviations are observed. Importantly, the orientational dynamics of the solvents at the electrode-nanotube interface differ dramatically from that found when only the electrodes are present.Citation
Gkionis, K., Obodo, J. T., Cucinotta, C., Sanvito, S., & Schwingenschlögl, U. (2014). Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions. J. Mater. Chem. A, 2(39), 16498–16506. doi:10.1039/c4ta02760dSponsors
Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).Publisher
Royal Society of Chemistry (RSC)Journal
J. Mater. Chem. Aae974a485f413a2113503eed53cd6c53
10.1039/c4ta02760d