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.
|ジャーナル||Materials Research Society Symposium - Proceedings|
|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 28 → 1994 11 30
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