Electronic structure of fluorine doped graphite nanoclusters

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 st change in the electronic structure of the host carbon atoms from sp(2) to sp(3) 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 pi 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. (C) 1999 Elsevier Science Ltd. All rights reserved.