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Möbius carbon nanobelts interacting with heavy metal nanoclusters

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Abstract

Context

The interaction between carbon nanostructures and heavy metal clusters is of great interest due to their potential applications as sensors and filters to remove the former from environment. In this work, we investigated the interaction between two types of carbon nanobelts (Möbius-type nanobelt and simple nanobelt) and nickel, cadmium, and lead nanoclusters. Our aim was to determine how both systems interact which would shed light on the potential applications of the carbon nanostructures as pollutant removal and detecting devices.

Methods

To investigate the interaction between carbon nanostructures and heavy metal nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software with the GFN2-xTB Hamiltonian. We performed calculations to determine the best interaction site, lowest energy geometries, complexes stability (using molecular dynamics at 298K), binding energy, and electronic properties. We also carried out a topological study to investigate the nature and intensity of the bonds formed between the metal nanoclusters and the nanobelts. Our results demonstrate that heavy metal nanoclusters have a favorable binding affinity towards both nanobelts, with the Möbius-type nanobelt having a stronger interaction. Additionally, our calculations reveal that the nickel nanocluster has the lowest binding energy, displaying the greatest charge transfer with the nanobelts, which was nearly twice that of the cadmium and lead nanoclusters. Our combined results lead to the conclusion that the nickel nanoclusters are chemisorbed, whereas cadmium and lead nanoclusters are physisorbed in both nanobelts. These findings have significant implications for the development of sensor and filtering devices based on carbon and heavy metal nanoclusters.

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Data availability

The raw data required to reproduce these findings are available to download from https://doi.org/10.5281/zenodo.7823747.

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Acknowledgements

We would like to acknowledge financial support from the Brazilian agencies CNPq, CAPES and FAPEMIG. Part of the results presented here were developed with the help of a CENAPAD-SP (Centro Nacional de Processamento de Alto Desempenho em São Paulo) grant UNICAMP/FINEP–MCT, CENAPAD–UFC (Centro Nacional de Processamento de Alto Desempenho, at Universidade Federal do Ceará, and Digital Research Alliance of Canada (via project bmh-491-09 belonging to Dr. Nike Dattani), for the computational support.

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Authors and Affiliations

  1. Laboratório de Modelagem Computacional -LaModel, Instituto de Ciências Exatas - ICEx, Universidade Federal de Alfenas - UNIFAL-MG, Alfenas, Minas Gerais, Brazil

    C. Aguiar & I. Camps

  2. HPQC College, Waterloo, Canada

    N. Dattani

  3. HPQC Labs, Waterloo, Canada

    N. Dattani & I. Camps

Authors
  1. C. Aguiar
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  2. N. Dattani
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Contributions

C. Aguiar: investigation, formal analysis, writing—original draft, writing—review and editing. N. Dattani: investigation, resources, formal analysis, writing—original draft, writing—review and editing. I. Camps: conceptualization, methodology, software, formal analysis, resources, writing—review and editing, supervision, project administration.

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Correspondence to N. Dattani or I. Camps.

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Aguiar, C., Dattani, N. & Camps, I. Möbius carbon nanobelts interacting with heavy metal nanoclusters. J Mol Model 29, 277 (2023). https://doi.org/10.1007/s00894-023-05669-3

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