Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment

F Mehralian and YT Beni, JOURNAL OF MOLECULAR MODELING, 23, 330 (2017).

DOI: 10.1007/s00894-017-3505-7

Molecular dynamics simulations are conducted to investigate the buckling characteristics of functionalized carbon nanotubes (f-CNTs) under axial compression at various temperatures. The influences of functionalization, content of functional groups, chirality and diameter, as well as temperature on buckling response of pristine and functionalized CNTs are investigated. It is found that the buckling capacity of CNTs deteriorates drastically by functionalization, though the increase in the content of functional groups slightly enhances their stability. Besides, the results show that temperature considerably contributes to the stability of nanotubes but interestingly it has the most pronounced impact on pristine CNTs than functionalized ones, as defective CNTs.

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