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Theoretical study of the adsorption of diphenylalanine on pristine graphene

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Abstract

We perform density functional theory calculations to investigate the adsorption properties of diphenylalanine on pristine graphene. We use PBE exchange–correlation functional with corrections for van der Waals interactions (PBE-D3) during the calculations. The formation of the diphenylalanine/graphene complexes is favourable energetically in all cases. The well-known pristine graphene’s semi-metallic nature is modified when the diphenylalanine molecule adsorbs. One can observe, through the analysis of the adsorption energy, that the strongest interaction is the one in which diphenylalanine adsorbs on graphene through offset aromatic interactions. The results obtained here can provide useful guidance in designing novel hybrid organic/inorganic materials for many biomedical applications.

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Acknowledgements

The financial support of the Brazilian National Council for Scientific and Technological Development (CNPq) Brazilian agency under project Universal (grant 427527/2016-3) is gratefully acknowledged. We thank LCC/UNIFESSPA for the computation facilities made available for this work.

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Authors and Affiliations

  1. Programa de Pós-Graduação em Química, Universidade Federal do Sul e Sudeste do Pará, Marabá, Pará, Brazil

    D. A. Silva-Alves

  2. Grupo de Simulação e Modelagem em Materiais, Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, Marabá, Pará, Brazil

    M. V. S. Camara

  3. Faculdade de Física, Universidade Federal do Pará, Belém, Pará, Brazil

    A. M. J. Chaves-Neto

  4. Grupo de Simulação e Modelagem em Materiais, Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, Marabá, Pará, Brazil

    R. Gester & T. Andrade-Filho

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  1. D. A. Silva-Alves
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  2. M. V. S. Camara
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  3. A. M. J. Chaves-Neto
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  4. R. Gester
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  5. T. Andrade-Filho
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Correspondence to T. Andrade-Filho.

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Silva-Alves, D.A., Camara, M.V.S., Chaves-Neto, A.M.J. et al. Theoretical study of the adsorption of diphenylalanine on pristine graphene. Theor Chem Acc 139, 83 (2020). https://doi.org/10.1007/s00214-020-02594-z

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