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Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene

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Abstract

Small aromatic molecules are precursors for several biological systems such as DNA, proteins, drugs, and are also present in several pollutants. The understanding of the interaction of these small aromatic molecules with pristine and functionalised graphene (fGr) can generate different applications. We performed ab initio simulations based on the density functional theory to evaluate the interaction between the aromatic compounds, benzene, benzoic acid, aniline and phenol, with pristine and fGr. The results show that the binding energy for all cases is less than 103.24 kJ/mol (1.07 eV) without substantial modification of the electronic properties, indicating that the interaction occurs through a physical adsorption regime. The results are promising because they suggest that pristine graphene and functionalised graphene are suitable for removing these pollutants, or for carrying molecules for biological applications influenced by π-π and H-bonds interaction.

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Acknowledgements

The authors acknowledge CENAPAD-SP (Centro Nacional de Processamento de Alto Desempenho em São Paulo) and UFN (Universidade Franciscana) for computer time and the Brazilian agencies CNPQ and CAPES for financial support.

Funding

This study is funded by Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, CAPES (scholarship).

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  1. Physics Department, Universidade Franciscana-UFN, Rua dos Andradas, 1614, ZIP, Santa Maria, RS, 97010-032, Brazil

    Mariana Zancan Tonel, Ivana Zanella & Solange Binotto Fagan

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  1. Mariana Zancan Tonel
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  2. Ivana Zanella
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  3. Solange Binotto Fagan
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Mariana Zancan Tonel contributed to the design of the study, carried out the simulations and wrote the manuscript. Mariana Zancan Tonel, Ivana Zanella and Solange Binotto Fagan analysed the data with constructive discussions. Solange Binotto Fagan supervised the research.

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Correspondence to Mariana Zancan Tonel.

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Tonel, M.Z., Zanella, I. & Fagan, S.B. Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene. J Mol Model 27, 193 (2021). https://doi.org/10.1007/s00894-021-04806-0

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  • DOI: https://doi.org/10.1007/s00894-021-04806-0

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