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CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation

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Abstract

In this work, we investigate the adsorption process of CO2 in graphene quantum dots from the electronic structure and spectroscopic properties point of view. We discuss how a specific doping scheme could be employed to further enhance the adsorbing properties of the quantum dots. This is evaluated by considering the depth of the potential well, the spectroscopic constants, and the lifetime of the compound. Electronic structure calculations are carried out in the scope of the density functional theory (DFT), whereas discrete variable representation (DVR) and Dunham methodologies are employed to obtain spectroscopic constants and hence the lifetimes of the systems. Our results suggest that nitrogen-doped graphene quantum dots are promising structures as far as sensing applications of CO2 are concerned.

Adsorption mechanism of the CO2 molecule in (a) a pristine and (b) a nitrogendoped Graphene Quantum Dot

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Acknowledgements

The authors acknowledge the financial support from Brazilian agencies CNPq and FAP-DF. P.H.O.N. and W.F.C. also acknowledge the financial support from FAP-DF grants 0193.001662/2017, and 0193.001694/2017 respectively.

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Authors and Affiliations

  1. Institute of Physics, University of Brasilia, Campus Universitario Darcy Ribeiro, Brasilia, 70.910-900, Brazil

    Pedro H. de Oliveira Neto, João P. C. C. Rodrigues, Leonardo E. de Sousa, Ricardo Gargano & Wiliam F. da Cunha

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  1. Pedro H. de Oliveira Neto
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  2. João P. C. C. Rodrigues
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  3. Leonardo E. de Sousa
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  4. Ricardo Gargano
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  5. Wiliam F. da Cunha
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Correspondence to Wiliam F. da Cunha.

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This paper belongs to the Topical Collection VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol

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de Oliveira Neto, P.H., Rodrigues, J.P.C.C., de Sousa, L.E. et al. CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation. J Mol Model 25, 66 (2019). https://doi.org/10.1007/s00894-019-3951-5

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  • DOI: https://doi.org/10.1007/s00894-019-3951-5

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