C2F, BN, and C nanoshell elasticity from ab initio computations

Konstantin N. Kudin, Gustavo E. Scuseria, and Boris I. Yakobson
Phys. Rev. B 64, 235406 – Published 15 November 2001
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Abstract

Two-dimensional lattices of carbon, boron-nitride, and fluorine-carbon compositions are treated with ab initio methods in order to evaluate and compare their mechanical properties in a uniform fashion. The demonstrated robustness of continuum elasticity up to very small length-scale allows one to define and compute the in-plane stiffness and flexural rigidity moduli of the representative nanoshells of C, BN, and CxF (x<~2). While only small deviations from linear elasticity are observed for C and BN, fluorination causes significant spontaneous shell folding. We discover that spontaneous curvature in fluorinated nanotubes shifts the energy minimum from a plane sheet towards the very small diameter tubes of (4,4) and even (3,3) indexes. Moreover, their equilibrium cross sections are distinctly polygonal, due to curvature self-localization, with an equilibrium angle of 71° at each fluorine row attachment. Our analysis yields a simple physical model coupling the mechanical strain with chemical transformation energies.

  • Received 15 June 2001

DOI:https://doi.org/10.1103/PhysRevB.64.235406

©2001 American Physical Society

Authors & Affiliations

Konstantin N. Kudin and Gustavo E. Scuseria

  • Department of Chemistry, Rice University, Houston, Texas 77005-1892

Boris I. Yakobson

  • Department of Mechanical Engineering and Materials Science, Rice University, Houston, Texas 77005-1892

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Vol. 64, Iss. 23 — 15 December 2001

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