Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions

Handle URI:
http://hdl.handle.net/10754/575907
Title:
Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions
Authors:
Gkionis, Konstantinos; Obodo, Tobechukwu Joshua ( 0000-0003-1511-0918 ) ; Cucinotta, Clotilde S.; Sanvito, Stefano; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Royal Society of Chemistry (RSC)
Journal:
J. Mater. Chem. A
Issue Date:
23-Jul-2014
DOI:
10.1039/c4ta02760d
Type:
Article
ISSN:
20507488
Sponsors:
Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS); Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorGkionis, Konstantinosen
dc.contributor.authorObodo, Tobechukwu Joshuaen
dc.contributor.authorCucinotta, Clotilde S.en
dc.contributor.authorSanvito, Stefanoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-25T06:19:03Zen
dc.date.available2015-08-25T06:19:03Zen
dc.date.issued2014-07-23en
dc.identifier.issn20507488en
dc.identifier.doi10.1039/c4ta02760den
dc.identifier.urihttp://hdl.handle.net/10754/575907en
dc.description.abstractThe 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.en
dc.description.sponsorshipResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleMolecular dynamics investigation of carbon nanotube junctions in non-aqueous solutionsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJ. Mater. Chem. Aen
dc.contributor.institutionSchool of Physics, CRANN, Trinity CollegeDublin 2, Irelanden
kaust.authorGkionis, Konstantinosen
kaust.authorSchwingenschlögl, Udoen
kaust.authorObodo, Tobechukwu Joshuaen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.