Tight-binding normal mode analysis of suspended single-wall carbon nanotubes

Beu, Titus A.; Farcaș, Alex-Adrian

doi:10.1209/0295-5075/113/37004

Cited by 2 publications

(2 citation statements)

References 23 publications

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“…Firstly, by exploring the natural frequency of a pure (7, 7) SWCNT with a length of ⁓ 100 Å, the validation of the presented MD codes with the existing simulation results is checked. Based on the obtained FFT result, the natural frequency is calculated about 0.45 THz which has a reasonable agreement with earlier published data [55,56]. To begin the vibrational simulation of the endohedrally functionalized SWCNTs with mNWs, different types of pentagonal NWs (R, E, Ds, and S) with the various materials (Al, Cu, Ni, Na, and Fe NWs) are inserted inside the appropriate armchair SWCNTs.…”

Section: Vibrational Analysissupporting

confidence: 82%

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

et al. 2021

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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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Section: Vibrational Analysissupporting

confidence: 82%

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

et al. 2021

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“…Introduction. -Beside the unique properties of carbon nanotubes (CNTs) such as electrical, mechanical and physiochemical properties [1][2][3][4][5], which make CNTs a key material in nanodevices and various potential applications [6][7][8][9][10][11][12][13][14][15], the strong van der Waals (vdW) interaction among their walls and tendency to form bundles and agglomeration restrict their potential applications considerably. One of the most effective and practical approaches to overcome these issues is chemical functionalization.…”

mentioning

confidence: 99%

Small strain effect on the mechanical vibration behavior of cross-linked functionalized carbon nanotubes with polyethylene: A molecular-dynamics study

Ajori

Ansari

Haghighi

2019

EPL

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Based on the classical molecular-dynamics (MD) simulations, the vibrational behavior of cross-linked functionalized carbon nanotubes (CNTs) with polyethylene (PE) chains is studied under the applied mechanical tensile and compressive strains. So, different distribution patterns, namely mapped and wrapped distribution patterns are chosen. According to the results, it is seen that natural frequency of cross-linked functionalized CNTs reduces in which this reduction increases by increasing the weight percentage of attached chain. Under tensile strain, it is observed that the frequency of functionalized CNTs increases. Moreover, it is observed that the frequency shifts rise by increasing the applied tensile strain. By contrast, the compressive strain results in higher reductions in natural frequency of functionalized CNTs which considerably rises by increasing the applied strain. Moreover, it is shown that as the weight percentage of cross-linked functionalized CNTs increases, the sensitivity of the frequency shift to the applied tensile and compressive strains decreases and increases, respectively.

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Tight-binding normal mode analysis of suspended single-wall carbon nanotubes

Cited by 2 publications

References 23 publications

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

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

Small strain effect on the mechanical vibration behavior of cross-linked functionalized carbon nanotubes with polyethylene: A molecular-dynamics study

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