Searching for new members of C_(70) homofullerenes by first-principles computations: Bent's rule at work on C_(70) surface

摘要

We carried out systematic density functional theory computations to search for new members of C_(70) homofullerenes inspired by the Bent's rule. By substituting CH_2 by CF_2, we identified five experimentally accessible C_(70) homofullerenes, among which one member has different bonding character as its CH_2 counterpart (where the closed three-membered ring is formed by CH_2 addition). This unique C_(70) homofullerene is expected to be synthesized very smoothly using the standard solution phase chemistry, due to its high thermodynamic stability and the rather high local reactivity of the carbon bond attached to the CF _2 addend.