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author:

Huang, Chunhui (Huang, Chunhui.) [1] (Scholars:黄春晖) | Li, Junqian (Li, Junqian.) [2]

Indexed by:

EI Scopus PKU CSCD

Abstract:

By using ab initio self-consistent-field (SCF) method, the geometry optimization of the C28, C28C4, C28H4 and C28C fullerenes was performed in Td symmetry, then the total-energy, electronic states and charge distribution were calculated. The stability of clusters was determined with their binding energy. It is found that the C28, C28C'4 and C28H4 clusters are stable, but C28C is not. The energy-gap value is related with the bonding states of A-like carbons located at the corners of Td-symmetry. It should be expected that the hyperdiamond with C28 base belongs to wide-gap semiconductor with gap of about 3 eV.

Keyword:

Bonding Fullerenes Molecular structure

Community:

  • [ 1 ] [Huang, Chunhui]Fuzhou Univ, Fuzhou, China
  • [ 2 ] [Li, Junqian]Fuzhou Univ, Fuzhou, China

Reprint 's Address:

  • 黄春晖

    [huang, chunhui]fuzhou univ, fuzhou, china

Email:

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Source :

Journal of Beijing University of Aeronautics and Astronautics

ISSN: 1001-5965

CN: 11-2625/V

Year: 1999

Issue: 3

Volume: 25

Page: 100-106

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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