Dipole polarizability, structure, and stability of [2+2]-linked fullerene nanostructures (C60)n (n≤7)

Abstract In the present work, structural features, dipole polarizability, and stability of two most promising oligomeric series (C 60 ) n with zigzag and linear arrangement of the fullerene cages have been studied by the PBE/3ζ density functional theory method. Their mean polarizabilities and polarizability exaltations are linearly correlated with the molecular size (maximal intercage distance). Linear (C 60 ) n have higher polarizability than zigzag oligomers with the same n . Based on the example of hexamers (C 60 ) 6 , we have shown that connectivity (number of connections) has no effect on the resulting polarizability but maximal remoteness does, i.e. the geometric factor is more decisive for mean polarizability of such fullerene nanostructures. Stability of (C 60 ) n decreases with growing molecular size for linear structures and slowly increases in the case of zigzag (C 60 ) n . The found dependences of polarizability and stability on the molecular size may be used for assessing these parameters of larger fullerene nanostructures, hardly computable with quantum chemical methods.