D5h C50X10:: Saturn-like fullerene derivatives (X=F, Cl, Br) -: art. no. 094305

Based on the recently reported D-5h C-50, the geometries and stabilities of its Saturn-like derivatives C50X10 (X=F, Cl, Br) have been investigated by DFT method. Compared with C-50, the equatorial carbon atoms in C50X10 have been saturated by halogens and change to sp(3) hybridization to release the large angle strain. Because the equatorial carbon atoms have been taken out of the pi system by the halogens "ring," the C50X10 system has been split into two well-delocalized conjugated annulene subunits, and then the electronic stabilization has been enhanced. (C) 2005 American Institute of Physics.