Table of Contents Author Guidelines Submit a Manuscript
Journal of Nanomaterials
Volume 2016, Article ID 2672816, 7 pages
http://dx.doi.org/10.1155/2016/2672816
Research Article

First-Principle Study on the Interaction between Fe and Trivacancy in Graphene

Department of Physics, University of Science & Technology Beijing, Beijing 100083, China

Received 30 October 2015; Revised 11 December 2015; Accepted 20 December 2015

Academic Editor: Shamsul Arafin

Copyright © 2016 Xielong Hu and Fanyan Meng. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. S. Das, M. Kim, J. Lee, and W. Choi, “Synthesis, properties, and applications of 2-D materials: a comprehensive review,” Critical Reviews in Solid State and Materials Sciences, vol. 39, no. 4, pp. 231–252, 2014. View at Publisher · View at Google Scholar
  2. A. K. Geim and K. S. Novoselov, “The rise of graphene,” Nature Materials, vol. 6, no. 3, pp. 183–191, 2007. View at Publisher · View at Google Scholar · View at Scopus
  3. O. V. Yazyev and L. Helm, “Defect-induced magnetism in graphene,” Physical Review B—Condensed Matter and Materials Physics, vol. 75, no. 12, Article ID 125408, 2007. View at Publisher · View at Google Scholar · View at Scopus
  4. A. H. Castro Neto, F. Guinea, N. M. R. Peres, K. S. Novoselov, and A. K. Geim, “The electronic properties of graphene,” Reviews of Modern Physics, vol. 81, article 109, 2009. View at Publisher · View at Google Scholar · View at Scopus
  5. Y. Mao, J. Yuan, and J. Zhong, “Density functional calculation of transition metal adatom adsorption on graphene,” Journal of Physics Condensed Matter, vol. 20, no. 11, Article ID 115209, 2008. View at Publisher · View at Google Scholar · View at Scopus
  6. Y. Zhang, S. Talapatra, S. Kar, R. Vajtai, S. K. Nayak, and P. M. Ajayan, “First-principles study of defect-induced magnetism in carbon,” Physical Review Letters, vol. 99, Article ID 107201, 2007. View at Publisher · View at Google Scholar · View at Scopus
  7. M. Topsakal, E. Aktürk, H. Sevinçli, and S. Ciraci, “First-principles approach to monitoring the band gap and magnetic state of a graphene nanoribbon via its vacancies,” Physical Review B, vol. 78, Article ID 235435, 2008. View at Publisher · View at Google Scholar · View at Scopus
  8. T. Susi, J. Kotakoski, D. Kepaptsoglou et al., “Silicon–carbon bond inversions driven by 60-keV electrons in graphene,” Physical Review Letters, vol. 113, no. 11, Article ID 115501, 2014. View at Publisher · View at Google Scholar
  9. K. S. Novoselov, Z. Jiang, Y. Zhang et al., “Room-temperature quantum hall effect in graphene,” Science, vol. 315, no. 5817, p. 1379, 2007. View at Publisher · View at Google Scholar · View at Scopus
  10. Y. Zhang, Y.-W. Tan, H. L. Stormer, and P. Kim, “Experimental observation of the quantum Hall effect and Berry's phase in graphene,” Nature, vol. 438, no. 7065, pp. 201–204, 2005. View at Publisher · View at Google Scholar · View at Scopus
  11. J. Ding, Z. Qiao, W. Feng, Y. Yao, and Q. Niu, “Engineering quantum anomalous/valley Hall states in graphene via metal-atom adsorption: an ab-initio study,” Physical Review B, vol. 84, Article ID 195444, 2011. View at Publisher · View at Google Scholar · View at Scopus
  12. D. Xiao, W. Yao, and Q. Niu, “Valley-contrasting physics in graphene: magnetic moment and topological transport,” Physical Review Letters, vol. 99, Article ID 236809, 2007. View at Publisher · View at Google Scholar
  13. F. Guinea, M. I. Katsnelson, and A. K. Geim, “Energy gaps and a zero-field quantum Hall effect in graphene by strain engineering,” Nature Physics, vol. 6, pp. 30–33, 2010. View at Publisher · View at Google Scholar
  14. C. L. Kane and E. J. Mele, “Z2 topological order and the quantum spin hall effect,” Physical Review Letters, vol. 95, no. 14, Article ID 146802, 2005. View at Publisher · View at Google Scholar
  15. D. W. Boukhvalov and M. I. Katsnelson, “Tuning the gap in bilayer graphene using chemical functionalization: density functional calculations,” Physical Review B, vol. 78, no. 8, Article ID 085413, 2008. View at Publisher · View at Google Scholar · View at Scopus
  16. M. Hammouri, S. K. Jha, and I. Vasiliev, “First-principles study of graphene and carbon nanotubes functionalized with benzyne,” The Journal of Physical Chemistry C, vol. 119, no. 32, pp. 18719–18728, 2015. View at Publisher · View at Google Scholar
  17. A. J. Yan and M. Y. Chou, “Oxidation functional groups on graphene: structural and electronic properties,” Physical Review B, vol. 82, Article ID 125403, 2010. View at Publisher · View at Google Scholar
  18. J. B. Oostinga, H. B. Heersche, X. Liu, A. F. Morpurgo, and L. M. K. Vandersypen, “Gate-induced insulating state in bilayer graphene devices,” Nature Materials, vol. 7, pp. 151–157, 2008. View at Publisher · View at Google Scholar
  19. K. T. Chan, J. B. Neaton, and M. L. Cohen, “First-principles study of metal adatom adsorption on graphene,” Physical Review B, vol. 77, no. 23, Article ID 235430, 2008. View at Publisher · View at Google Scholar · View at Scopus
  20. Z. He, K. He, A. W. Robertson et al., “Atomic structure and dynamics of metal dopant pairs in graphene,” Nano Letters, vol. 14, no. 7, pp. 3766–3772, 2014. View at Publisher · View at Google Scholar · View at Scopus
  21. X. Q. Dai, J. H. Zhao, M. H. Xie, Y. N. Tang, Y. H. Li, and B. Zhao, “First-principle study of magnetism induced by vacancies in graphene,” The European Physical Journal B-Condensed Matter and Complex Systems, vol. 80, no. 3, pp. 343–349, 2011. View at Publisher · View at Google Scholar
  22. A. V. Krasheninnikov and R. M. Nieminen, “Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study,” Theoretical Chemistry Accounts, vol. 129, no. 3–5, pp. 625–630, 2011. View at Publisher · View at Google Scholar
  23. O. Cretu, A. V. Krasheninnikov, J. A. Rodríguez-Manzo, L. Sun, R. M. Nieminen, and F. Banhart, “Migration and localization of metal atoms on strained graphene,” Physical Review Letters, vol. 105, Article ID 196102, 2010. View at Publisher · View at Google Scholar
  24. S. Haldar, B. S. Pujari, S. Bhandary et al., “Fen(n=16) clusters chemisorbed on vacancy defects in graphene: stability, spin-dipole moment, and magnetic anisotropy,” Physical Review B, vol. 89, no. 20, Article ID 205411, 2014. View at Publisher · View at Google Scholar
  25. A. V. Krasheninnikov, P. O. Lehtinen, A. S. Foster, P. Pyykkö, and R. M. Nieminen, “Embedding transition-metal atoms in graphene: structure, bonding, and magnetism,” Physical Review Letters, vol. 102, no. 12, Article ID 126807, 4 pages, 2009. View at Publisher · View at Google Scholar
  26. G. Kim, S. Jhi, S. Lim, and N. Park, “Effect of vacancy defects in graphene on metal anchoring and hydrogen adsorption,” Applied Physics Letters, vol. 94, Article ID 173102, 2009. View at Publisher · View at Google Scholar
  27. T. Eelbo, M. Waśniowska, P. Thakur et al., “Adatoms and clusters of 3d transition metals on graphene: electronic and magnetic configurations,” Physical Review Letters, vol. 110, no. 13, Article ID 136804, 2013. View at Publisher · View at Google Scholar · View at Scopus
  28. Y. Han, G.-X. Ge, J.-G. Wan, J.-J. Zhao, F.-Q. Song, and G.-H. Wang, “Predicted giant magnetic anisotropy energy of highly stable Ir dimer on single-vacancy graphene,” Physical Review B, vol. 87, Article ID 155408, 2013. View at Publisher · View at Google Scholar
  29. A. W. Robertson, B. Montanari, K. He et al., “Dynamics of single Fe atoms in graphene vacancies,” Nano Letters, vol. 13, no. 4, pp. 1468–1475, 2013. View at Publisher · View at Google Scholar · View at Scopus
  30. A. V. Krasheninnikov, P. O. Lehtinen, A. S. Foster, P. Pyykkö, and R. M. Nieminen, “Embedding transition-metal atoms in graphene: structure, bonding, and magnetism,” Physical Review Letters, vol. 102, no. 12, Article ID 126807, 2009. View at Publisher · View at Google Scholar · View at Scopus
  31. J. A. Rodríguez-Manzo, O. Cretu, and F. Banhart, “Trapping of metal atoms in vacancies of carbon nanotubes and graphene,” ACS Nano, vol. 4, no. 6, pp. 3422–3428, 2010. View at Publisher · View at Google Scholar · View at Scopus
  32. K. Zhou, Y. Zhu, X. Yang, and C. Li, “One-pot preparation of graphene/Fe3O4 composites by a solvothermal reaction,” New Journal of Chemistry, vol. 34, no. 12, pp. 2950–2955, 2010. View at Publisher · View at Google Scholar · View at Scopus
  33. G. Wang, T. Liua, X. Xiea, Z. Renb, J. Baic, and H. Wang, “Structure and electrochemical performance of Fe3O4/graphene nanocomposite as anode material for lithium-ion batteries,” Materials Chemistry and Physics, vol. 128, no. 3, pp. 336–340, 2011. View at Publisher · View at Google Scholar
  34. W. Fan, W. Gao, C. Zhang, W. W. Tjiu, J. Pan, and T. Liu, “Hybridization of graphene sheets and carbon-coated Fe3O4 nanoparticles as a synergistic adsorbent of organic dyes,” Journal of Materials Chemistry, vol. 22, no. 48, pp. 25108–25115, 2012. View at Publisher · View at Google Scholar · View at Scopus
  35. A. W. Robertson, G.-D. Lee, K. He, E. Yoon, A. I. Kirkland, and J. H. Warner, “The role of the bridging atom in stabilizing odd numbered graphene vacancies,” Nano Letters, vol. 14, no. 7, pp. 3972–3980, 2014. View at Publisher · View at Google Scholar · View at Scopus
  36. H. Wang, Q. Wang, Y. Cheng et al., “Doping monolayer graphene with single atom substitutions,” Nano Letters, vol. 12, no. 1, pp. 141–144, 2012. View at Publisher · View at Google Scholar · View at Scopus
  37. P. E. Blöchl, “Projector augmented-wave method,” Physical Review B, vol. 50, Article ID 17953, 1994. View at Publisher · View at Google Scholar
  38. G. Kresse and J. Furthmuller, “Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set,” Computational Materials Science, vol. 6, no. 1, pp. 15–50, 1996. View at Publisher · View at Google Scholar
  39. J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Physical Review Letters, vol. 77, article 3865, 1996. View at Publisher · View at Google Scholar · View at Scopus