Uptake effects of two electrons for relative stability and atomic structures of carbon cluster isomers of C20: Ab initio methods

Abstract

This study examined the effect of the uptake of one and two electrons on the atomic structure of three isomers of C20 clusters, namely the ring, bowl (corannulene like), and cage (the smallest fullerene). Geometry optimizations were performed using the hybrid density functional (B3LYP) methods for neutral, singly and doubly charged C20, C20-, and C202-. These results show that the symmetry of the lowest energies for ring and bowl isomers were not changed, whereas the increasing order of energy for the cage (the smallest fullerene) isomers was changed from D2h < C2h ≤ C2 of C20 through Ci < C2h < C2 < D2h of C20- to Ci < C2 < D2h