STRAIN ENERGY AND YOUNG'S MODULUS OF SINGLE-WALL CARBON NANOTUBES CALCULATED FROM ELECTRONIC ENERGY-BAND THEORY

By Zhou Xin, Jianjun Zhou, O. Zhong-can. 2000

265 citations recorded by the source corpus.

The strain energies in straight and bent single-walled carbon nanotubes (SWNTs) are calculated by taking account of the total energy of all the occupied band electrons. The obtained results are in good agreement with previous theoretical studies and experimental observations. The Young's modulus and the effective wall thickness of SWNT are obtained from the bending strain energies of SWNTs with various cross-sectional radii. The repulsion potential between ions contributes the main part of the Young's modulus of SWNT. The wall thickness of SWNT comes completely from the overlap of electronic orbits, and is approximately of the extension of $\pi$ orbit of carbon atom. Both the Young's modulus and the wall thickness are independent of the radius and the helicity of SWNT, and insensitive to the fitting parameters. The results show that continuum elasticity theory can serve well to describe the mechanical properties of SWNTs.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/e9b14408bc1e3c246bf8c966571546de12f8c132

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In Materials Chemistry

Citations in the corpus

Bending and local buckling of a nanocomposite beam reinforced by a single-walled carbon nanotube (2006, background): “Molecular dynamics simulations of axial and torsional deformation (Sears and Batra, 2004) also found ENT = 2.52 TPa, tNT = 0.134 nm and lNT = 0.21.”
Simulation of elastic properties of single-walled carbon nanotubes (2003, background): “Recently Zhou et al. [ 20 ] claimed that both Young’s modulus and the wall thickness were independent of the radius and the helicity of SWNTs.”
Mechanics of deformation of single- and multi-wall carbon nanotubes (2004, methodology): “ Zhou et al.(2000) estimated strain energy and Young’s modulus based on electronic band theory, calculated using a tight-binding (TB) model.They computed the total energy by taking account of the occupied band electrons.The total energy was then decomposed into the rolling energy, the compressing o”
The electronic properties of graphene (2007, background): “The problem of the bending of graphitic systems and its effect on the hybridization of the π orbitals has been studied a great deal in the context of classical minimal surfaces and applied to fullerenes and carbon nanotubes (Kane and Mele, 1997; Tersoff, 1992; Tu and Ou-Yang, 2002; Xin et al., 2000;”
Thermo-mechanical behavior of low-dimensional systems: The local bond average approach (2009, background): “For the SWCNTs, under a presumed t1 value, the measured Y1 varies insignificantly with the tube diameter or the tube helicity though the curvature-induced strain may contribute [357].”