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First principles studies of the graphene-phenol interactions

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Abstract

Studies of the interaction between phenol and intrinsic graphene, as well as phenol and aluminum doped graphene layer are performed using first principles total energy calculations within the periodic density functional theory. A 4x4 periodic structure is used to explore the adsorption of a phenol molecule on the intrinsic graphene and on aluminum doped graphene layer. The electron-ion interactions are modeled using ultra-soft pseudo-potentials, and the exchange-correlation energies are treated according to the generalized gradient approximation (GGA) with the PBE parameterization. We consider different molecule orientations: parallel and perpendicular to the graphene layer to relax the atomic structure. To explain the optimized atomic geometry we determine binding energies for all cases and the density of states (DOS) and partial DOS for the most relevant configurations. Results indicate that the direct interaction of oxygen with aluminum yields the ground state geometry with the phenol molecule adsorbed on the graphene layer. Binding energies and DOS structures also demonstrate that the ground state configuration is that where the O and Al atoms interact with a separation distance of 1.97 Å.

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Acknowledgments

This work was partially supported by projects: Vicerrectoría de Investigación y Estudios de Posgrado - Benemérita Universidad Autónoma de Puebla (CHAE-ING12-G, EXC11-G), Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177), Cuerpo Académico Física Computacional de la Materia Condensada (BUAP-CA-194) and. The work of G.H.C. was partially supported by Consejo Nacional de Ciencia y Tecnología (83982).

The authors would like to acknowledge the National Supercomputer Center (CNS) of Instituto Potosino de Investigación Científica y Tecnológica, Asociación Civil (IPICyT, A. C.) for supercomputer facilities. Calculations have been also performed at the Computer Center of the Instituto de Física “Ing. Luis Rivera Terrazas” – Benemérita Universidad Autónoma de Puebla.

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Authors and Affiliations

  1. Instituto de Física ‘Luis Rivera Terrazas’, Benemérita Universidad Autónoma de Puebla, Apartado Postal J-48, Puebla, 72570, Mexico

    José M. Galicia Hernández, Minerva González Melchor & Gregorio Hernández Cocoletzi

  2. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, 72570, Mexico

    Ernesto Chigo Anota

  3. Universidad Autónoma de Coahuila, Facultad de Ciencias Físico-Matemáticas, Saltillo, Coahuila, 25280, Mexico

    María T. Romero de la Cruz

Authors
  1. José M. Galicia Hernández
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  2. Ernesto Chigo Anota
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  3. María T. Romero de la Cruz
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  4. Minerva González Melchor
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  5. Gregorio Hernández Cocoletzi
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Correspondence to José M. Galicia Hernández.

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Hernández, J.M.G., Anota, E.C., de la Cruz, M.T.R. et al. First principles studies of the graphene-phenol interactions. J Mol Model 18, 3857–3866 (2012). https://doi.org/10.1007/s00894-012-1382-7

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  • DOI: https://doi.org/10.1007/s00894-012-1382-7

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