Stability analysis of endohedrally functionalized carbon nanotubes with pentagonal metallic nanowires: A molecular dynamics simulation approach

Abstract

The endohedral functionalization of single-walled carbon nanotubes with molecular species, nanowires (NWs) and nanoparticles is of great importance for fabrication and development of nanoelecronic devices, drug delivery and energy storage applications. This research intends to explore the axial buckling behavior of the endohedrally functionalized single-walled carbon nanotubes (SWCNTs) by various metallicNWs(mNW@SWCNT), i.e. aluminum, copper, iron, sodium, nickel (AlNW, CuNW, FeNW, NaNW,NiNW), considering all possible pentagonal configurations. Employing the molecular dynamics (MD) simulations, the results demonstrate that the structurally stable radius of SWCNTs for successful endohedral functionalization of SWCNTs with pentagonal NWsare different. Considering buckling analysis of models, it is observed that NWs, solely, cannot tolerate any axial compressive load and their structure becomes dramatically unstable under mechanical force. By insertingNWsinside SWCNTs, their pentagonal structures during simulation are preserved due to Vdw interaction ofNWandSWCNTuntil buckling occurs. Moreover, the buckling simulation results indicate that by increasing the length, the critical force ofmNW@SWCNT decreases and approximately tends to that of pure SWCNTs which is more considerable for AlNWs. Also, in the particular length, the encapsulation ofNWsinside the SWCNTs causes a considerable increase in the critical buckling forces particularly in smaller lengths. According to the attained results, functionalization of SWCNTs with E and S configuration of AlNWs improves the structural stability of SWCNTs more pronounced than other pentagonal NWs. ©2019 IOP Publishing Ltd.