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

S Ajori and H Parsapour and R Ansari, MATERIALS RESEARCH EXPRESS, 6, 045056 (2019).

DOI: 10.1088/2053-1591/aafdc0

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 metallic NWs (mNW@SWCNT), i.e. aluminum, copper, iron, sodium, nickel (A1NW, 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 NWs are 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 inserting NWs inside SWCNTs, their pentagonal structures during simulation are preserved due to Vdw interaction of NW and SWCNT until buckling occurs. Moreover, the buckling simulation results indicate that by increasing the length, the critical force of mNW@SWCNT decreases and approximately tends to that of pure SWCNTs which is more considerable for A1NWs. Also, in the particular length, the encapsulation of NWs inside 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 ofAlNWs improves the structural stability of SWCNTs more pronounced than other pentagonal NWs.

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