American Institute of Mathematical Sciences

February  2017, 10(1): 141-160. doi: 10.3934/dcdss.2017008

Carbon-nanotube geometries: Analytical and numerical results

 1 Dipartimento di Ingegneria meccanica, energetica, gestionale, e dei trasporti (DIME), Università degli Studi di Genova, Piazzale Kennedy 1, I-16129 Genova, Italy 2 Faculty of Mathematics, University of Vienna, Oskar-Morgenstern-Platz 1, A-1090 Vienna, Austria 3 Faculty of Mathematics, Kyushu University, 744 Motooka, Nishiku, Fukuoka, 819-0395, Japan 4 Istituto di Matematica Applicata e Tecnologie Informatiche "E. Magenes" -CNR, v. Ferrata 1, I-27100 Pavia, Italy

Received  June 2015 Revised  October 2015 Published  December 2016

We investigate carbon-nanotubes under the perspective ofgeometry optimization. Nanotube geometries are assumed to correspondto atomic configurations whichlocally minimize Tersoff-type interactionenergies. In the specific cases of so-called zigzag and armchairtopologies, candidate optimal configurations are analytically identifiedand their local minimality is numerically checked. Inparticular, these optimal configurations do not correspond neither tothe classical Rolled-up model [5] nor to themore recent polyhedral model [3]. Eventually, theelastic response of the structure under uniaxial testing is numericallyinvestigated and the validity of the Cauchy-Born rule is confirmed.

Citation: Edoardo Mainini, Hideki Murakawa, Paolo Piovano, Ulisse Stefanelli. Carbon-nanotube geometries: Analytical and numerical results. Discrete & Continuous Dynamical Systems - S, 2017, 10 (1) : 141-160. doi: 10.3934/dcdss.2017008
References:

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References:
Rolling-up of nanotubes from a graphene sheet
Notation for bonds and bond angles
Zigzag nanotube
The construction of the function $\beta_z$
The angle $\beta_z$ as a function of the angle $\alpha$ (above) and a zoom (below) with the points $(\alpha^{\rm ru}_z,\beta_z(\alpha^{\rm ru}_z))$ and $(\alpha^{\rm ch}_z,\beta_z(\alpha^{\rm ch}_z))$ for $\ell=10$
The angle $\beta_a$ as a function of the angle $\alpha$ (above) and a zoom (below) with the points $(\alpha^{\rm ru}_a,\beta_a(\alpha^{\rm ru}_a))$ and $(\alpha^{\rm ch}_a,\beta_a(\alpha^{\rm ch}_a))$ for $\ell=10$
The energy-per-particle $\widehat E_i$ in the zigzag (above) and in the armchair (below) family, as a function of the angle $\alpha$ for $\ell=10$, together with a zoom about the minimum
Comparison between energies of the optimal configurations and energies of their perturbations in the cases Z1, Z2, Z3 (left, from the top) and A1, A2, A3 (right, from the top). The marker corresponds to the optimal configuration $\mathcal{F}_i^*$ and value $\alpha$ represents the mean of all $\alpha$-angles in the configuration
Optimality of the configuration $(F^*_L,L)\in \mathscr{F}_z$ (bottom point) for all given $L$ in a neighborhood of $L^*$
Elastic response of the nanotube Z1 under uniaxial small (left) and large displacements (right). The function $L \mapsto E(F_L^*,L)$ (bottom) corresponds to the lower envelope of the random evaluations (top)
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