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First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers

Journal of Molecular Modeling volume 20, Article number: 2112 (2014) Cite this article

Abstract

We studied the doping effects on the electronic and structural properties of graphene upon interaction with phenol. Calculations were performed within the periodic density functional theory as implemented in PWscf code of the Quantum Espresso package. Graphene layers were modeled using 3 × 3 and 4 × 4 periodic supercells. Doping was explored considering boron (B), aluminum (Al) and gallium (Ga) atoms. The results showed that pristine graphene and graphene doped with B atoms interacting with phenol display similar structural and electronic properties, exhibiting weak physical interactions. However, when the doping is with Al or Ga , the results are quite different. Al and Ga doping induces a stronger interaction between the phenol molecule and the doped layer, yielding chemical adsorption. In all cases, the zero gap energy characteristic is unchanged. The Dirac lineal dispersion relation is preserved in both pristine graphene and B-doped graphene.

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Acknowledgments

G.H.C. acknowledges the financial support of “Vicerrectoría de Investigación y Estudios de Posgrado-Benemérita Universidad Autónoma de Puebla” (VIEP-BUAP), grant 31/EXC/06-G and Cuerpo Académico Física Computacional de la Materia Condensada (BUAP-CA-191). The technical assistance of Luis Rojas at the computer center of “Instituto de Física de la Universidad Autónoma de Puebla” (IFUAP) is also acknowledged. We also grateful to “Consejo Nacional de Ciencia y Tecnología” (Conacyt) for their support through the fellowship with number 393272/259155

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Affiliations

  1. Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Saltillo, Coahuila, 25280, México

    Yuliana Avila

  2. Instituto de Física “Luis Rivera Terrazas”, Benemérita Universidad Autónoma de Puebla, Apartado Postal J-48, Puebla, 72570, México

    Gregorio H. Cocoletzi

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

    María Teresa Romero

Authors
  1. Yuliana Avila
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  2. Gregorio H. Cocoletzi
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  3. María Teresa Romero
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Correspondence to Yuliana Avila.

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Avila, Y., Cocoletzi, G.H. & Romero, M.T. First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers. J Mol Model 20, 2112 (2014). https://doi.org/10.1007/s00894-014-2112-0

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  • DOI: https://doi.org/10.1007/s00894-014-2112-0

Keywords

  • Density functional theory
  • Graphene
  • Phenol
  • Adsorption
  • Gallium
  • Boron
  • Aluminum