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Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains

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Abstract

Context

Acoustics have always played a central role in contemporary engineering, especially in the fields of communication, sensing, and even in more extraordinary applications such as non-invasive high-intensity focused ultrasound surgery. The rapid development of nano-scale-based technologies makes imperative the need for novel acoustic devices that take advantage of nanomaterials as well as their extraordinary physical properties. The successful design of such acoustic components requires the implementation of efficient nanostructures accompanied by fast and accurate modeling. Here, endohedral fullerene and carbon nano-onion one-dimensional nano-chains are explored as possible candidate nanodevices that generate unique frequency band gaps.

Methods

The wave propagation in chains of fullerene-based molecules is predicted by representing them as infinite one-dimensional mass-in-mass chains properly assembled by the use of springs whose coefficients are expressed according to the van der Walls (vdW) atomistic interactions. Based on Bloch’s theorem, interesting elastic wave dispersion curves are obtained and illustrated, characterized by distinctive frequency ranges that waves cannot propagate, revealing the unique vibroacoustic behavior of the proposed nano-systems.

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Data availability

Data will be made available on request.

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Authors and Affiliations

  1. School of Mechanical Engineering, Shiraz University, Shiraz, 71963-16548, Iran

    Esmaeal Ghavanloo & Reza Lashani

  2. Department of Mechanical Engineering, University of the Peloponnese, 26334, Patras, Greece

    Georgios I. Giannopoulos

Authors
  1. Esmaeal Ghavanloo
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  2. Reza Lashani
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  3. Georgios I. Giannopoulos
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Contributions

Ghavanloo conceived the idea. Lashani derived the analytical solutions. The presented results were prepared by Lashani and Ghavanloo, and were discussed by all authors. All authors wrote the article.

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Correspondence to Esmaeal Ghavanloo.

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Ghavanloo, E., Lashani, R. & Giannopoulos, G.I. Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains. J Mol Model 29, 349 (2023). https://doi.org/10.1007/s00894-023-05753-8

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  • DOI: https://doi.org/10.1007/s00894-023-05753-8

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