The Vibration of a Linear Carbon Chain in Carbon Nanotubes.

Dongqing Ding,Yang Zhao,Junhua Zhao,Liqiang Wang,Peishi Yu,Shuhong Dong

doi:10.3390/ma10050478

Abstract

An explicit solution for the vibration of a carbon chain inside carbon nanotubes (CNTs) was obtained using continuum modeling of the van der Waals (vdW) interactions between them. The effect of the initial tensile force and the amplitude of the carbon chain as well as the radii of the CNTs on the vibration frequency were analyzed in detail, respectively. Our analytical results show that the vibration frequency of the carbon chain in a (5,5) CNT could be around two orders of magnitude higher than that of an independent carbon chain without initial tensile force. For a given CNT radius, the vibration frequency nonlinearly increases with increasing amplitude and initial tensile force. The obtained analytical cohesive energy and vibration frequency are reasonable by comparison of present molecular dynamics (MD) simulations. These findings will be a great help towards understanding the vibration property of a nanowire in nanotubes, and designing nanoelectromechanical devices.

Highlights

Carbyne is an allotrope of carbon composed of sp-hybridized carbon atoms [1,2,3]
To validate the results of the continuum modeling, the cohesive energy and vibration frequency of a carbon chain inside carbon nanotubes (CNTs) are obtained by molecular dynamics (MD) simulations
A potential fundamental understanding of mechanical vibration of the carbonand chain inside crucial for their applications in designing nanoelectromechanical systems electronic crucial for their potential applications in designing nanoelectromechanical systems and electronic a CNT is crucial for their potential applications in designing nanoelectromechanical systems and devices

Summary

Introduction

Carbyne is an allotrope of carbon composed of sp-hybridized carbon atoms [1,2,3]. The longest polyynes consisting of 44 contiguous acetylenic carbons inside thin double-walled (DW) CNTs with alternation single and triple bonds were firstly synthesized by Chalifous and Tykwinski [4]. Afterwards, Shi et al further reported the considerably long acethylenic linear carbon chains (more than 10,000 carbons) in thin DWCNTs under very high temperature and high vacuum conditions by using a novel experimental method [5]. These findings of linear carbon chain inside CNTs have attracted considerable research interests because of their potential applications in nanoeletronic devices. In this study, closed-form expressions for the vibration of a carbon chain inside CNTs were obtained using continuum modeling of the vdW interactions between them. Checking against present MD simulations shows that the continuum solutions of the cohesive energy have high accuracy, while the comparison of the vibration frequency is reasonable

Continuum Modeling and Molecular Dynamics Simulation

Findings

Discussion

Conclusions