### Abstract

The results of investigation of the fullerene C_{60} 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 C_{60} 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 s^{2} p^{6} d^{10} f^{14} g^{18} h^{10} of 60 outermost valence electrons. The inner-shell electrons are included effectively into the molecular ionic core. The parameters {θ_{0},φ_{0}} of the potential are chosen to provide the best correspondence of single-electron energies and the experimental ionization thresholds IP_{1} = 7.58 eV, IP_{2}= 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 language | English |
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Title of host publication | Proceedings - KORUS 2003: 7th Korea-Russia International Symposium on Science and Technology |

Publisher | Institute of Electrical and Electronics Engineers Inc. |

Pages | 198-202 |

Number of pages | 5 |

Volume | 3 |

ISBN (Print) | 8978686192, 9788978686198 |

Publication status | Published - 2003 |

Event | 7th Korea-Russia International Symposium on Science and Technology, KORUS 2003 - Ulsan, Korea, Republic of Duration: 28 Jun 2003 → 6 Jul 2003 |

### Other

Other | 7th Korea-Russia International Symposium on Science and Technology, KORUS 2003 |
---|---|

Country | Korea, Republic of |

City | Ulsan |

Period | 28.6.03 → 6.7.03 |

### Fingerprint

### 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

### Cite this

*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..

**The use of model potentials in calculation of the fullerene electron structure.** / Kilin, V. A.; Kilin, R. Yu; Zelichenko, V. M.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

*Proceedings - KORUS 2003: 7th Korea-Russia International Symposium on Science and Technology.*vol. 3, 1222864, Institute of Electrical and Electronics Engineers Inc., pp. 198-202, 7th Korea-Russia International Symposium on Science and Technology, KORUS 2003, Ulsan, Korea, Republic of, 28.6.03.

}

TY - GEN

T1 - The use of model potentials in calculation of the fullerene electron structure

AU - Kilin, V. A.

AU - Kilin, R. Yu

AU - Zelichenko, V. M.

PY - 2003

Y1 - 2003

N2 - 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 {θ0,φ0} 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.

AB - 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 {θ0,φ0} 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.

KW - Charge carrier processes

KW - Electronic mail

KW - Electrons

KW - Geometry

KW - Mathematical model

KW - Mathematics

KW - Physics

KW - Potential well

KW - Quantum computing

KW - Stationary state

UR - http://www.scopus.com/inward/record.url?scp=84944318426&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84944318426&partnerID=8YFLogxK

M3 - Conference contribution

SN - 8978686192

SN - 9788978686198

VL - 3

SP - 198

EP - 202

BT - Proceedings - KORUS 2003: 7th Korea-Russia International Symposium on Science and Technology

PB - Institute of Electrical and Electronics Engineers Inc.

ER -