title: Fused five-membered rings determine the stability of C60F60.
abstract: The structure and stability of a set of (CF)60 isomers have been computed at the B3LYP/6-31G(d) density functional theory level. The most stable isomer (6, F4@C60F56) has tube-like structure with four endo C-F bonds and fused five-membered rings at the end of the tube, while the reported most stable cage structure (2, F8@C60F52) with eight endo C-F bonds is higher in energy by 22.6 kcal/mol. This is in contrast to the isolated pentagon rule for the stability of fullerenes. The mean bond dissociation energy of 6 is larger than those of the experimental known C60F36, C60F48, and graphite fluoride. The relative energy per CF unit of 6 to graphite fluoride (CF)n is 3.7 kcal/mol, which is smaller than that of C60 fullerene per carbon to graphite (about 9-10 kcal/mol).
authors.affiliation: School of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004, China.
authors.forename: Jianfeng
authors.initials: J
authors.lastname: Jia
authors.forename: Hai-Shun
authors.initials: HS
authors.lastname: Wu
authors.forename: Xiao-Hong
authors.initials: XH
authors.lastname: Xu
authors.forename: Xian-Ming
authors.initials: XM
authors.lastname: Zhang
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao