Bias-dependent amino-acid-induced conductance changes in short semi-metallic carbon nanotubes

Abstract

Abstract.We study the interaction between short semi-metallic carbon nanotubes and different amino acids using molecular dynamics and ab initio (density functional theory/non-equilibrium Green's function) simulations. We identify two different mechanisms of nanotube-conductance-change upon adsorption of amino acids: one due to the change of the coordinates of the nanotube arising from van der Waals interaction forces with the adsorbed amino acid; and one due to electrostatic interactions, which appear only in the case of charged amino acids. We also find that the transport mechanism and the changes in the conductance of the tube upon amino-acid adsorption are bias-dependent.PACS number: 72.80.RJ Submitted to: Nanotechnology Bias-dependent conductance changes in short semi-metallic carbon nanotubes 2

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“…. The structural and energetic evolution of CNTs and fullerenes predicted by this model potential has been established to be accurate as reported in different studies . Also, the bending geometries predicted by this potential matches well with other commonly used models (AIREBO, CHARMM, etc.)…”

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