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First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide

Journal of Molecular Modeling volume 17, pages 1133–1139 (2011)Cite this article

Abstract

The electrical and chemical properties of graphene (C24H12), graphane (C24H24) and graphene oxide (C54H17+O+(OH)3+COOH) were studied through the density functional theory (DFT) at level of Local Density Approximation (LDA) using a model CnHm like. The optimized geometry, energy gap and chemical reactivity for the proposed carbon 2D models are reported. It was found that while the graphene and graphane structures have semiconductor behavior, the graphene oxide behaves as semi-metal. However, a transition from semi-mental to semiconductor is predicted if the carboxyl group (COOH) is removed from such structure. The chemically active sites are analyzed on the basis of the electrophilic Fukui functions for each structure.

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Acknowledgments

This work was partially supported by Vicerrectoria de Investigación y Estudios de Posgrado-Benemérita Universidad Autónoma de Puebla (CHAE-ING10-I), Facultad de Ingeniería Química-Benemérita Universidad Autónoma de Puebla (2009-2010), Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177) and Consejo Nacional de Ciencia y Tecnología, Mexico (Grant No. 0083982).

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Authors and Affiliations

  1. Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, C.P. 72570, Puebla, Pue., Mexico

    J. J. Hernández Rosas, A. Escobedo-Morales & Ernesto Chigo Anota

  2. Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, C.P. 72570, Puebla, Pue., Mexico

    R. E. Ramírez Gutiérrez

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  1. J. J. Hernández Rosas
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  2. R. E. Ramírez Gutiérrez
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  4. Ernesto Chigo Anota
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Correspondence to Ernesto Chigo Anota.

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Hernández Rosas, J.J., Ramírez Gutiérrez, R.E., Escobedo-Morales, A. et al. First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide. J Mol Model 17, 1133–1139 (2011). https://doi.org/10.1007/s00894-010-0818-1

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  • DOI: https://doi.org/10.1007/s00894-010-0818-1

Keywords

  • Density functional theory
  • Graphane
  • Graphene
  • Graphene oxide