Search for the ground state of C60B10

Keivan Esfarjani, Kaoru Ohno, Yoshiyuki Kawazoe

研究成果: Conference article

抜粋

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.

元の言語English
ページ(範囲)229-233
ページ数5
ジャーナルMaterials Research Society Symposium - Proceedings
359
出版物ステータス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

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

フィンガープリント Search for the ground state of C<sub>60</sub>B<sub>10</sub>' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

  • これを引用

    Esfarjani, K., Ohno, K., & Kawazoe, Y. (1995). Search for the ground state of C60B10. Materials Research Society Symposium - Proceedings, 359, 229-233.