TY - JOUR
T1 - Search for the ground state of C60B10
AU - Esfarjani, Keivan
AU - Ohno, Kaoru
AU - Kawazoe, Yoshiyuki
PY - 1995
Y1 - 1995
N2 - 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.
AB - 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.
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M3 - Conference article
AN - SCOPUS:0029218321
SN - 0272-9172
VL - 359
SP - 229
EP - 233
JO - Materials Research Society Symposium - Proceedings
JF - Materials Research Society Symposium - Proceedings
T2 - Proceedings of the 1994 MRS Fall Meeting
Y2 - 28 November 1994 through 30 November 1994
ER -