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

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Vol. 2; no. 39; pp. 16498 - 16506
• Main Authors: Gkionis, K, Obodo, J T, Cucinotta, C, Sanvito, S, Schwingenschlogl, U
• Format: Journal Article
• Language: English
• Published: 21.10.2014
• Subjects: Carbon nanotubes; Cyclohexane; Dynamics; Electrodes; Liquids; Molecular dynamics; Nanostructure; Solvents
• ISSN: 2050-7488; 2050-7496
• DOI: 10.1039/c4ta02760d

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.