A theoretical study of the higher fullerenes carbon(76) and carbon(78)

[摘要] Ab initio self-consistent field Hartree-Fock calculations employing minimal and double-zeta basis sets have been carried out on the possible isolated-pentagon fullerene isomers of C$sb{76}$ and C$sb{78}$. Two possible isolated-pentagon fullerene isomers exist for C$sb{76}$: a chiral $Dsb2$ structure with a closed-shell electronic configuration and a $Tsb{d}$ structure with an open-shell electronic configuration that symmetry lowers to a closed-shell $sp1Asb1$ state in $Dsb{2d}$ symmetry. The D$sb2$ isomer is found to be 43 kcal/mol more stable than the $Tsb{d}$ $o$ $Dsb{2d}$ isomer. Five isolated-pentagon isomers exist for C$sb{78}$ ($Csb{2v}$(I), $Csb{2v}$(II), $Dsb3$, $Dsb{3h}$(I) and $Dsb{3h}$(II)). The predicted order of stability for the five structures is found to be $Csb{2v}$,(I) $>$ $Csb{2v}$(II) $>$ D$sb3$ $>$ $Dsb{3h}$(I) $>$ $Dsb{3h}$(II). Thermodynamic predictions of C$sb{76}$ and C$sb{78}$ seem to straightforwardly correlate with experimental results.

[发布机构] Rice University

[效力级别] chemistry