title: Radial Corrugations of Multi-Walled Carbon Nanotubes Driven by Inter-Wall Nonbonding Interactions.
abstract: We perform large-scale quasi-continuum simulations to determine the stable cross-sectional configurations of free-standing multi-walled carbon nanotubes (MWCNTs). We show that at an inter-wall spacing larger than the equilibrium distance set by the inter-wall van der Waals (vdW) interactions, the initial circular cross-sections of the MWCNTs are transformed into symmetric polygonal shapes or asymmetric water-drop-like shapes. Our simulations also show that removing several innermost walls causes even more drastic cross-sectional polygonization of the MWCNTs. The predicted cross-sectional configurations agree with prior experimental observations. We attribute the radial corrugations to the compressive stresses induced by the excessive inter-wall vdW energy release of the MWCNTs. The stable cross-sectional configurations provide fundamental guidance to the design of single MWCNT-based devices and shed lights on the mechanical control of electrical properties.
authors: Department of Engineering Science and Mechanics, The Pennsylvania State University, University Park, PA, 16802, USA.
authors: Xu
authors: X
authors: Huang
authors: Department of Engineering Science and Mechanics, The Pennsylvania State University, University Park, PA, 16802, USA.
authors: Wentao
authors: W
authors: Liang
authors: Department of Engineering Science and Mechanics, The Pennsylvania State University, University Park, PA, 16802, USA. suz10@psu.edu.
authors: Sulin
authors: S
authors: Zhang
keywords: Carbon nanotubes; Quasi-continuum; Radial corrugation; vdW interactions