Nanotechnologies in Russia

, 6:593 | Cite as

When does bismuth become a semimetal?

  • E. N. Gribanov
  • O. I. Markov
  • Yu. V. Khripunov


This paper presents the results of quantum chemical calculations of the structure and energy parameters of bismuth nanoclusters. The energy characteristics of Bi8, Bi18, Bi50, Bi98, and Bi162 clusters are determined.


Bismuth High Occupied Molecular Orbital Density Functional Theory Method Bulk Bismuth Gapless State 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


  1. 1.
    V. S. Édel’man, “Properties of Electrons in Bismuth,” Sov. Phys. Usp. 20, 819 (1977).CrossRefGoogle Scholar
  2. 2.
    I. M. Tsidil’kovski, Gapless Semiconductors: A New Class of Substances (Nauka, Moscow, 1986) [in Russian].Google Scholar
  3. 3.
    H. J. Goldsmid, “Bismuth-the Thermoelectric Materials of the Future?,” in Proceedings of the 25th International Conference on Thermoelectrics (Wien, Austria, 2006), pp. 5–10.Google Scholar
  4. 4.
    A. D. Becke, “Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior,” Phys. Rev. A 38, 3098–3100 (1988).CrossRefGoogle Scholar
  5. 5.
    A. D. Becke, “Density-Functional Thermochemistry III. the Role of Exact Exchange,” J. Chem. Phys. 98, 5648–5652 (1993).CrossRefGoogle Scholar
  6. 6.
    C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density,” Phys. Rev. B 37, 785–789 (1988).CrossRefGoogle Scholar
  7. 7.
    W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, “Relativistic Compact Effective Potentials and Efficient Shared-Exponent Basis Sets for the Third-, Fourth-, and Fifth-Row Atoms,” Can. J. Chem. 70, 612–630 (1992).CrossRefGoogle Scholar
  8. 8.
    M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, et al., Gaussian 03, Revision B-03 (Gaussian Inc., Pittsburgh, PA, 2003).Google Scholar
  9. 9.
    V. I. Minkin, B. Ya. Simkin, and R. M. Minyaev, Theory of Molecular Structure (Feniks, Rostov-On-Don, 1997) [in Russian].Google Scholar
  10. 10.
    I. P. Suzdalev, Nanotechnology: Physicochemistry of Clusters, Nanostructures and Nanomaterials (Komkniga, Moscow, 2006) [in Russian].Google Scholar
  11. 11.
    N. F. Stepanov, Quantum Mechanics and Quantum Chemistry (Mir, Moscow, 2001) [in Russian].Google Scholar
  12. 12.
    Ch. Kittel, Introduction to Solid State Physics, 5th ed. (Wiley, New York, 1976; Moscow, Nauka, 1978).Google Scholar
  13. 13.
    Yu. V. Khripunov, O. I. Markov, and E. N. Gribanov, “Simulation of Bismuth Nanoclusters by Quantum-Chemical Methods,” in Proceedings of the 4th All-Russia Conference on Nanomaterials (IMET RAN, Moscow, 2011), p. 136.Google Scholar

Copyright information

© Pleiades Publishing, Ltd. 2011

Authors and Affiliations

  • E. N. Gribanov
    • 1
  • O. I. Markov
    • 1
  • Yu. V. Khripunov
    • 1
  1. 1.Orel State UniversityOrelRussia

Personalised recommendations