User menu

Accès à distance ? S'identifier sur le proxy UCLouvain

Hypothetical three-dimensional all-sp2 carbon phase

Primary tabs

Rignanese, Gian-Marco [UCL] Charlier, Jean-Christophe [UCL]

(eng) The structural and the electronic properties of a hypothetical three-dimensional (3D) all-sp(2) carbon phase, called K-4, are investigated using first-principles calculations. The cohesive energy per atom for this structure is found to be 1.3 eV lower than for graphite and diamond, but also more than 0.3 eV lower than for the previously proposed H-6, bct-4, and C-20 phases, also 3D all-sp(2) carbon forms. The calculated bulk modulus for the K4 crystal is slightly higher than for the C-20 structure but lower than for the H-6 and bct-4 solids. Our analysis reveals that the relatively low cohesive energy and bulk modulus of the K4 phase are due to the disruption of the pi bonding states. The calculated density of states and band structure show that the K4 phase is metallic.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2008
Language Anglais
Journal information "Physical Review B" - Vol. 78, no. 12, p. 125415 (2008)
Peer reviewed yes
Publisher Amer Physical Soc (College Pk)
issn 1098-0121
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
  1. Novoselov K. S., Electric Field Effect in Atomically Thin Carbon Films, 10.1126/science.1102896
  2. Kroto H. W., Heath J. R., O'Brien S. C., Curl R. F., Smalley R. E., C60: Buckminsterfullerene, 10.1038/318162a0
  3. Iijima Sumio, Helical microtubules of graphitic carbon, 10.1038/354056a0
  4. Hoffmann Roald, Hughbanks Timothy, Kertesz Miklos, Bird Peter H., Hypothetical metallic allotrope of carbon, 10.1021/ja00352a049
  5. Liu Amy Y., Cohen Marvin L., Hass K. C., Tamor M. A., Structural properties of a three-dimensional all-sp2phase of carbon, 10.1103/physrevb.43.6742
  6. Liu Amy Y., Cohen Marvin L., Theoretical study of a hypothetical metallic phase of carbon, 10.1103/physrevb.45.4579
  7. Côté Michel, Grossman Jeffrey C., Cohen Marvin L., Louie Steven G., Theoretical study of a three-dimensional all-sp2structure, 10.1103/physrevb.58.664
  8. T. Sunada, Not. Am. Math. Soc., 55, 208 (2008)
  9. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  10. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., Allan D.C., First-principles computation of material properties: the ABINIT software project, 10.1016/s0927-0256(02)00325-7
  11. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  12. Methfessel M., Paxton A. T., High-precision sampling for Brillouin-zone integration in metals, 10.1103/physrevb.40.3616
  13. Rocquefelte X., Rignanese G.-M., Meunier V., Terrones H., Terrones M., Charlier J.-C., How to Identify Haeckelite Structures: A Theoretical Study of Their Electronic and Vibrational Properties, 10.1021/nl049879x
  14. Blase X., Gillet Philippe, San Miguel A., Mélinon P., Exceptional Ideal Strength of Carbon Clathrates, 10.1103/physrevlett.92.215505
  15. Umemoto Koichiro, Saito Susumu, Berber Savas, Tománek David, Carbon foam: Spanning the phase space between graphite and diamond, 10.1103/physrevb.64.193409
  16. Kuc Agnieszka, Seifert Gotthard, Hexagon-preserving carbon foams: Properties of hypothetical carbon allotropes, 10.1103/physrevb.74.214104
  17. Marzari Nicola, Vanderbilt David, Maximally localized generalized Wannier functions for composite energy bands, 10.1103/physrevb.56.12847
  18. J.-C. Charlier, Carbon Nanotubes (2008)
  19. J.-C. Charlier, Top. Appl. Phys., 111, 673709 (2008)
  20. Charlier J.-C., Gonze X., Michenaud J.-P., First-principles study of the electronic properties of graphite, 10.1103/physrevb.43.4579
  21. Haddon R.C., GVB and POAV analysis of rehybridization and π-orbital misalignment in non-planar conjugated systems, 10.1016/0009-2614(86)87055-5
  22. Haddon R. C., Hybridization and the orientation and alignment of .pi.-orbitals in nonplanar conjugated organic molecules: .pi.-orbital axis vector analysis (POAV2), 10.1021/ja00271a009
  23. Wallace P. R., The Band Theory of Graphite, 10.1103/physrev.71.622
  24. Grossman Jeffrey C, Côté Michel, Louie Steven G, Cohen Marvin L, Electronic and structural properties of molecular C36, 10.1016/s0009-2614(97)01433-4
  25. Takagi Y., Fujita M., Igami M., Kusakabe K., Wakabayashi K., Nakada K., Electronic Structure and Surface-Localized State of Hyper-Graphite Network, 10.1016/s0379-6779(98)00698-5
  26. Takagi Yoshiteru, Fujita Mitsutaka, Kusakabe Koichi, A Possible Superstructure: Hyper Graphite, 10.1080/10587250008025496
  27. D. C. Palmer, Computer Program CrystalDiffract 5.1.6 (2008)
Bibliographic reference Rignanese, Gian-Marco ; Charlier, Jean-Christophe. Hypothetical three-dimensional all-sp2 carbon phase. In: Physical Review B, Vol. 78, no. 12, p. 125415 (2008)
Permanent URL http://hdl.handle.net/2078.1/36343