Hydrostatic Pressure Effects on the Structural and Electronic Properties of Carbon Nanotubes

Details Hydrostatic Pressure Effects on the Structural and Electronic Properties of Carbon Nanotubes Hydrostatic Pressure Effects on the Structural and Electronic Properties of Carbon Nanotubes

2004-09-09

arxiv.org/abs/cond-mat/0409241v1

Physics

Condensed Matter

Other Condensed Matter

To appear in the Proceedings of the 11th International Conference on High Pressure Semiconductor Physics (invited paper)

Scientific paper

10.1002/pssb.200405253

We study the structural and electronic properties of isolated single-wall carbon nanotubes (SWNTs) under hydrostatic pressure using a combination of theoretical techniques: Continuum elasticity models, classical molecular dynamics simulations, tight-binding electronic structure methods, and first-principles total energy calculations within the density-functional and pseudopotential frameworks. For pressures below a certain critical pressure $P_c$, the SWNTs' structure remains cylindrical and the Kohn-Sham energy gaps of semiconducting SWNTs have either positive or negative pressure coefficients depending on the value of $(n,m)$, with a distinct "family" (of the same $n-m$) behavior. The diameter and chirality dependence of the pressure coefficients can be described by a simple analytical expression. At $P_c$, molecular-dynamics simulations predict that isolated SWNTs undergo a pressure-induced symmetry-breaking transformation from a cylindrical shape to a collapsed geometry. This transition is described by a simple elastic model as arising from the competition between the bond-bending and $PV$ terms in the enthalpy. The good agreement between calculated and experimental values of $P_c$ provides a strong support to the ``collapse'' interpretation of the experimental transitions in bundles.

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