The use of model potentials in calculation of the fullerene electron structure

V. A. Kilin, R. Yu Kilin, V. M. Zelichenko

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The results of investigation of the fullerene C60 ground state electron structure obtained with the use of model spherical-symmetric potentials of electron-nuclear interaction are presented. The following models: the rectangular potential well, the potential of the uniformly charged sphere, and the potential "in a chosen direction" are used in the calculations. The new potential "in a chosen direction" has been used for the first time, so that the corresponding results are of the most interest. We suppose this potential takes into account, to a certain extend, the real geometry of the molecule C60 and the screening of the nuclei Coulomb field by the inner-shell electrons. The single-electron wave functions and energies are calculated in both Hartree and Hartree-Fock approximations for the averaged term configuration s2 p6 d10 f14 g18 h10 of 60 outermost valence electrons. The inner-shell electrons are included effectively into the molecular ionic core. The parameters {θ00} of the potential are chosen to provide the best correspondence of single-electron energies and the experimental ionization thresholds IP1 = 7.58 eV, IP2= 11.50 eV. The calculation showed a good agreement between the calculated results and experimental data. Therefore the use of the potential in a chosen direction is rather promising as to the successful calculation of the 240 valence electron configuration as well as to the calculation of exited discrete and continuous spectrum configurations. All that will allow utilization of well- developed methods of the theoretical atomic physics to investigation of spectroscopic properties of highly-symmetrical molecular clusters.

Original languageEnglish
Title of host publicationProceedings - KORUS 2003: 7th Korea-Russia International Symposium on Science and Technology
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages198-202
Number of pages5
Volume3
ISBN (Print)8978686192, 9788978686198
Publication statusPublished - 2003
Event7th Korea-Russia International Symposium on Science and Technology, KORUS 2003 - Ulsan, Korea, Republic of
Duration: 28 Jun 20036 Jul 2003

Other

Other7th Korea-Russia International Symposium on Science and Technology, KORUS 2003
CountryKorea, Republic of
CityUlsan
Period28.6.036.7.03

Keywords

  • Charge carrier processes
  • Electronic mail
  • Electrons
  • Geometry
  • Mathematical model
  • Mathematics
  • Physics
  • Potential well
  • Quantum computing
  • Stationary state

ASJC Scopus subject areas

  • Building and Construction
  • Pollution
  • Biotechnology
  • Social Sciences (miscellaneous)
  • Medicine (miscellaneous)
  • Education

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  • Cite this

    Kilin, V. A., Kilin, R. Y., & Zelichenko, V. M. (2003). The use of model potentials in calculation of the fullerene electron structure. In Proceedings - KORUS 2003: 7th Korea-Russia International Symposium on Science and Technology (Vol. 3, pp. 198-202). [1222864] Institute of Electrical and Electronics Engineers Inc..