Search for the ground state of C60B10

Keivan Esfarjani, Kaoru Ohno, Yoshiyuki Kawazoe

Research output: Contribution to journalConference articlepeer-review


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.

Original languageEnglish
Pages (from-to)229-233
Number of pages5
JournalMaterials Research Society Symposium - Proceedings
Publication statusPublished - 1995
EventProceedings of the 1994 MRS Fall Meeting - Boston, MA, USA
Duration: 1994 Nov 281994 Nov 30


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