Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Structural Arrangements and Bonding Analysis of MgB2C2

  • Received : 2010.04.13
  • Accepted : 2010.07.26
  • Published : 2010.09.20
Download PDF
⟨ Previous Next ⟩

Abstract

The orthorhombic $MgB_2C_2$ structure contains well-separated parallel graphite-like $B_2C_2^{2-}$ layers which extend infinitely in two dimensions. Three possible ways to distribute B and C atoms in the hexagonal sublattice sites are adopted. Band structures for the hypothetical distribution patterns are examined to assess the electronic stability of these phases and to account for the observed arrangement by means of extended Huckel tight-binding calculations. The preferred choice is the layer with B and C alternating strictly so that B is nearest neighbor to C and vice versa. A rationale for this is given. Due to the alternation of B and C within the honeycomb layers, $MgB_2C_2$ is a band insulator, which through partial substitution of Mg with Li, is predicted to turn metallic with holes in the $\sigma$ bands at the Fermi level.

Keywords

References

  1. Nagamatsu, J.; Nakagawa, N.; Muronaka, T.; Zenitani, Y.; Akimitsu,J. Nature 2001, 410, 63. https://doi.org/10.1038/35065039
  2. Rosner, H.; Kitaigorodsky, A.; Picket, W. E. Phys. Rev. Lett. 2002,88, 127001. https://doi.org/10.1103/PhysRevLett.88.127001
  3. Worle, M.; Nesper, R. J. Alloys Compd. 1994, 216, 75. https://doi.org/10.1016/0925-8388(94)91045-6
  4. Spano, E.; Bernasconi, M.; Kopnin, E. Phys. Rev. B 2005, 72,014530. https://doi.org/10.1103/PhysRevB.72.014530
  5. Verma, A. K.; Modak, P.; Gaitonde, D. M.; Rao, R.S.; Godwal, B. K.; Gupta, L. C. Europhys. Lett. 2003, 63, 743. https://doi.org/10.1209/epl/i2003-00592-1
  6. Mori, T.; Takayama-Muromachi, E. Curr. Appl. Phys. 2004,4, 276. https://doi.org/10.1016/j.cap.2003.11.027
  7. Burdett, J. K.; Lee, S.; McLarnan, T. J. J. Am. Chem. Soc. 1985,107, 3083. https://doi.org/10.1021/ja00297a012
  8. Burdett, J. K.; Canadell, E.; Hughbanks, T. J. Am.Chem. Soc. 1986, 108, 3971. https://doi.org/10.1021/ja00274a019
  9. An, J. M.; Pickett, W. E. Phys. Rev. Lett. 2001, 86, 4366. https://doi.org/10.1103/PhysRevLett.86.4366
  10. Kortus, J.; Mazin, I. I.; Belashchenko, K. D.; Antropov, V. P.; Boyer,L. L. Phys. Rev. Lett. 2001, 86, 4656. https://doi.org/10.1103/PhysRevLett.86.4656
  11. Mazin, I. I.; Antropov, V. P. Physica C 2003, 385, 49. https://doi.org/10.1016/S0921-4534(02)02299-2
  12. Albert, B.; Schmitt, K. Inorg. Chem. 1999, 38, 6159. https://doi.org/10.1021/ic9907821
  13. Pauling, L. The Nature of the Chemical Bond; Cornell UniversityPress: Ithaca, New York, 1960.
  14. Rocquefelte, X.; Boulfelfel, S. E.; Yahia, M. B.; Bauer, J.; Saillard,J.-Y.; Halet, J.-F. Angew. Chem. Int. Ed. 2005, 44, 7542. https://doi.org/10.1002/anie.200503080
  15. Fang, C.-M.; Bauer, J.; Saillard, J.-Y.; Halet, J.-F. J. Solid StateChem. 2007, 180, 2465. https://doi.org/10.1016/j.jssc.2007.06.028
  16. Ravindran, P.; Vajeeston, P.; Vidya, R.; Kjekshus, A.; Fjellvag,H. Phys. Rev. B 2001, 64, 224509. https://doi.org/10.1103/PhysRevB.64.224509
  17. Harima, H. Physica C 2002, 378-381, 18. https://doi.org/10.1016/S0921-4534(02)01375-8
  18. Hirsch, J. E. Phys. Lett. A 2001, 282, 392. https://doi.org/10.1016/S0375-9601(01)00213-4

Cited by

  1. Preferentially grown nanostructured MgB2C2: A new material for lightening applications vol.103, pp.None, 2010, https://doi.org/10.1016/j.spmi.2017.01.013