Role of four-membered rings in C32 fullerene stability and mechanisms of generalized Stone-Wales transformation: a density functional theory investigation

摘要: Density functional theory (DFT) methods have been applied to study C32 fullerenes built from four-, five-, and six-membered rings. The relative energies of pure evaluated locate three most stable structures, 32:D4d with two squares, 1:D3 without square 5:Cs one square. Structural analysis reveals that there is a rearrangement pathway between the lowest energy classical isomer non-classical 32:D4d, behaves just as an intermediate them. kinetic processes generalized Stone-Wales transformation (GSWT) four-membered rings explored distinct reaction mechanisms are determined by all transition states intrinsic coordinates PBE1PBE/6-31G(d) approach for first time. One mechanism concerted rotating dimer closed cage surface another stepwise carbene-like sp3 structure, whereas latter sorted into paths based on ring vanishing before or after formation structure. It indicated no absolute preference any mechanism, which depends adaptability different reactants diverse mechanisms. Furthermore, it's found interconversion process participation squares more reactive than C60_Ih C60_C2v, implying some potential importance small in fullerene isomerization.