Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study

S Ajori and S Haghighi and H Parsapour and R Ansari, JOURNAL OF MOLECULAR MODELING, 27, 313 (2021).

DOI: 10.1007/s00894-021-04933-8

The endohedral functionalization of carbon nanotubes (CNTs) with nanowires (NWs), i.e., NWs@CNTs, has been the center of attention in a lot of research due to the applications of NWs@CNTs in nanoelectronic devices, heterogeneous catalysis, and electromagnetic wave absorption. To this end, based on the classical molecular dynamics (MD) simulations, the effect of four pentagonal structures of encapsulated metallic nanowires (mNWs), namely the eclipsed pentagon (E), the deformed staggered pentagon (Ds), staggered pentagon (S), and staggered pentagonal structure without the monatomic chain passing through the centers of the parallel pentagons (R) configurations on the vibrational behavior of CNTs, is investigated. Also, the effects of geometrical parameters such as length and radius of CNTs on the natural frequencies of simulated models are explored. The results illustrate that by increasing the length, the natural frequency of pure CNTs and mNWs@CNTs decreases. In a similar length, mNWs@CNTs possess lower natural frequencies compared to the pure CNTs. According to the results, the highest and lowest natural frequencies are calculated by inserting the S structure of sodium NW and Ds structure of aluminum NW inside their proper armchair CNT, i.e., Na-S NW@ (9,9) CNT and Al-Ds NW@ (7,7) CNT, respectively.

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