Electromechanical properties of carbon nanotubes
Juarez-Mosqueda R, Ghorbani-Asl M, Kuc A, Heine T (2014)
Publication Type: Journal article
Publication year: 2014
Journal
Book Volume: 118
Pages Range: 13936-13944
Journal Issue: 25
DOI: 10.1021/jp502267d
Abstract
Electromechanical properties of carbon nanotubes were studied using Born-Oppenheimer molecular dynamics simulations within the QM/ MM approach. The indentation of nanotubes was simulated using an AFM tip. The electronic structure and transport response to the mechanical deformations were investigated for different deflection points starting from perfect unperturbed systems up to the point where the first bonds break. We found the dependence of the force constant on the diameter size: the smaller the diameter, the larger the k. For the metallic-armchair tubes, with diameters from 8 to 13 A, the conductance decreases only slightly under radial deformation, and a tiny band gap opening of up to 50 meV was observed.
Involved external institutions
Germany (DE)How to cite
APA:
Juarez-Mosqueda, R., Ghorbani-Asl, M., Kuc, A., & Heine, T. (2014). Electromechanical properties of carbon nanotubes. Journal of Physical Chemistry C, 118(25), 13936-13944. https://doi.org/10.1021/jp502267d
MLA:
Juarez-Mosqueda, Rosalba, et al. "Electromechanical properties of carbon nanotubes." Journal of Physical Chemistry C 118.25 (2014): 13936-13944.
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