Search for the ground state of C60B10

Keivan Esfarjani, Kaoru Ohno, Yoshiyuki Kawazoe

研究成果: Conference article査読

抄録

Recent experimental discovery of C60B10 has motivated the present search for the possible atomic structures of this system. We have already studied the electronic properties of C58BN within the density functional theory, and are interested in the effects of other substitutions of carbon atoms by boron and nitrogen in fullerenes. In our all-electron calculation, we adopt the mixed-basis approach in which 1s and 2p orbitals in addition to about 3000 plane waves are included. The total energy and the band gap of many possible configurations are calculated in order to predict the most stable structure of this system. The density of states is presented as well for the ground state configuration.

本文言語English
ページ(範囲)229-233
ページ数5
ジャーナルMaterials Research Society Symposium - Proceedings
359
出版ステータスPublished - 1995 1 1
イベントProceedings of the 1994 MRS Fall Meeting - Boston, MA, USA
継続期間: 1994 11 281994 11 30

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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