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A DFT Comparative Study of Cyclo[18] Nanorings: Carbon, BN and BCN

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Abstract

Motivated by recent experimental and theoretical results for the stable form of cyclo[18]carbon (CC-18) we propose and investigate, using Density Functional Theory (DFT) formalism, the structural and thermal stability of two new molecular structures (nanorings) which are inorganic analogues of the cyclo[18]carbon. The two proposed molecules are cyclo[18]boron nitride (BN-18), and cyclo[18]boron carbon nitride (BCN-18). We investigate also their electronic properties, vibrational spectra, thermodynamic potentials and optical absorptions comparing the results against those found for the CC-18 nanoring. It was found that the nanorings are stable, insulators and apolar. Bond order analysis reveals that these nanorings exhibit a structure of alternating triple or double, and single bonds depending on the structure with short and long bonds. Due to the obtained results of thermodynamic properties, we can suggest that two nanorings can be stable and potentially synthesized: BN-18 and BCN-18. The highlight goes to the BN-18 nanoring with a particular highest thermal stability. Further, we showed that any nanoring absorbs in different regions of UV spectra. Thus, these nanorings could be suitable for development in optoelectronic molecular devices.

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Acknowledgements

This work was partially financed by the Brazilian Research Agencies CAPES and CNPq. The authors also thank the Distrito Federal Research Foundation FAPDF for financial and equipment support (Edital 04/2017). E. Moreira acknowledges the support by the Maranhão Research Foundation – FAPEMA (Universal-01108/19). LVL through PNPD/CAPES for grant \(\#\)88887.319028/2019-00. R. Paupitz acknowledges Brazilian agencies FAPESP (grant \(\#\)2018/03961-5) and CNPq (grants \(\#\)437034/2018-6, \(\#\) 315008/2020-2). David L. Azevedo acknowledges the support by the Mato Grosso Research Foundation FAPEMAT for financial support through the Grant PRONEX CNPq/FAPEMAT 850109/2009. The authors also thank the Secretaria de Estado de Educação do Distrito Federal (SEEDF), Centro Nacional de Processamento de Alto Desempenho em São Paulo (CENAPAD-SP), CNPq (Chamada 04/2021-PQ) and Fundação de Apoio àPesquisa do Distrito Federal (FAPDF 04/2017)

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Authors and Affiliations

  1. Institute of Physics, University of Brasilia (UnB), Brasília, DF, 70919-970, Brazil

    Leonardo S. Barbosa & David L. Azevedo

  2. Department of Physics, State University of Maranhão (UEMA), São Luís, MA, 65055-310, Brazil

    Edvan Moreira

  3. Department of Physics, São Paulo State University (UNESP), Rio Claro, SP, 13506-900, Brazil

    Leonardo Villegas-Lelovsky & Ricardo Paupitz

  4. International Center of Condensed Matter Physics, University of Brasilia (UnB), Brasília, DF, 70919-970, Brazil

    David L. Azevedo

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  1. Leonardo S. Barbosa
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Barbosa, L.S., Moreira, E., Villegas-Lelovsky, L. et al. A DFT Comparative Study of Cyclo[18] Nanorings: Carbon, BN and BCN. J Clust Sci 34, 1465–1473 (2023). https://doi.org/10.1007/s10876-022-02313-7

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