Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states.

摘要: General-gradient approximation (PBE) and hybrid Hartree−Fock density functional theories (B3LYP) in conjunction with basis sets of up to polarized triple-ζ quality have been applied study the Stone−Wales transformation buckminsterfullerene (BF) yield a C60 isomer C2v symmetry two adjacent pentagons (#1809). In agreement earlier investigations, different transition states reaction pathways could be identified for rearrangement from BF C60-C2v on potential energy surface (PES). One has C2 molecular point group migrating carbon atoms remaining close fullerene surface. The other one high-energy carbene-like (sp3) structure where single atom is significantly moved away carbene intermediate second state along stepwise path characterized previously at lower levels theory do not exist as stationary points functionals utilized here. classical bar...