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Abstract In this study, the adsorption characteristics together with the modified thermomechanical properties of stable BxCyNz heteronanotubes, i.e. BC2N, BC3, and NC3, in ambient conditions have been explored under the… Click to show full abstract
Abstract In this study, the adsorption characteristics together with the modified thermomechanical properties of stable BxCyNz heteronanotubes, i.e. BC2N, BC3, and NC3, in ambient conditions have been explored under the adsorption of NiTMTAA molecules (NiTMTAA/heteronanotube). Employing molecular dynamics study, it is observed that π-π stacking interaction plays a major role in the adsorption of NiTMTAA. The radius of gyration and circumferential distribution along the axis of NTs demonstrate the higher agglomeration of molecules near the wall of CNT and BC3 than that of other NTs. Moreover, it is observed that CNT and BNNT possess the highest Young’s modulus and thermal conductivity than those of heteronanotubes. According to the results, the adsorption of NiTMTAA molecules reduces thermal conductivity. Unlikely, Young’s modulus of NiTMTAA/heteronanotubes for small weight percentage of NiTMTAA molecules (
Journal Title: Computational Materials Science
Year Published: 2020
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