TY - JOUR
T1 - Electronic structure of fluorine doped graphite nanoclusters
AU - Saito, R.
AU - Yagi, M.
AU - Kimura, T.
AU - Dresselhaus, G.
AU - Dresselhaus, M. S.
N1 - Funding Information:
The authors thank Prof. T. Enoki and Mr. K. Takai for stimulating discussions and for sharing their experimental data prior to publication. The authors also thank Prof. M. Endo for useful discussions. Part of the work by R.S. is supported by a Grant-in Aid for Scientific Research (No. 10137216) from the Ministry of Education and Science of Japan. The MIT work was partly supported by the NSF (DMR 98-04734).
PY - 1999/6
Y1 - 1999/6
N2 - The electronic structure of fluorine-doped graphite nanoclusters is calculated by a semi-empirical quantum calculation. We find a local deformation of the graphite nanocluster upon fluorine doping resulting from a change in the electronic structure of the host carbon atoms from sp2 to sp3 hybridization. By adding fluorine atoms one by one, we found that the fluorine atoms first terminate at edge sites of the nanographite cluster, and then interior carbon atoms become doped by the added fluorine atoms by breaking the π bonds between a carbon atom and its neighboring carbon atoms. We also discuss the occurrence of unpaired spins in the graphite nanoclusters arising from F doping.
AB - The electronic structure of fluorine-doped graphite nanoclusters is calculated by a semi-empirical quantum calculation. We find a local deformation of the graphite nanocluster upon fluorine doping resulting from a change in the electronic structure of the host carbon atoms from sp2 to sp3 hybridization. By adding fluorine atoms one by one, we found that the fluorine atoms first terminate at edge sites of the nanographite cluster, and then interior carbon atoms become doped by the added fluorine atoms by breaking the π bonds between a carbon atom and its neighboring carbon atoms. We also discuss the occurrence of unpaired spins in the graphite nanoclusters arising from F doping.
UR - http://www.scopus.com/inward/record.url?scp=0032623639&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0032623639&partnerID=8YFLogxK
U2 - 10.1016/S0022-3697(98)00347-3
DO - 10.1016/S0022-3697(98)00347-3
M3 - Article
AN - SCOPUS:0032623639
VL - 60
SP - 715
EP - 721
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
SN - 0022-3697
IS - 6
ER -