TY - JOUR

T1 - Polarizability of oligomers and quasi-1D polymers of fullerene C70: Bridging molecular and periodic paradigms

AU - Sabirov, Denis Sh.

AU - Porsev, Vitaly V.

AU - Garifullin, Artur I.

AU - Evarestov, Robert A.

PY - 2026/5/5

Y1 - 2026/5/5

N2 - Currently, multicage fullerene compounds (oligomers and polymers) with covalent bonds between the fullerene units attract great attention due to the possible applications whereby the proximate location of the fullerene cages plays crucial role. In contrast to most abundant C60 ( I h) fullerene, the oligomers and polymers of the C70 ( D 5 h) are poorly studied but this fullerene must demonstrate wider diversity due to lower symmetry and diversified structural motifs. In the present theoretical work, we explore this diversity and use density-functional theory computations to scrutinize the polarizability, energy gaps and formation energies of 5 polymers constructed by the connection of the fullerene units via ab bonds. We compare their polarizabilities with the oligomers (C70)n ( n up to 6) with the same structural motifs and provide the analytical expression that bridges the properties of oligomers and polymers, computed in terms of molecular and periodic paradigms, respectively.

AB - Currently, multicage fullerene compounds (oligomers and polymers) with covalent bonds between the fullerene units attract great attention due to the possible applications whereby the proximate location of the fullerene cages plays crucial role. In contrast to most abundant C60 ( I h) fullerene, the oligomers and polymers of the C70 ( D 5 h) are poorly studied but this fullerene must demonstrate wider diversity due to lower symmetry and diversified structural motifs. In the present theoretical work, we explore this diversity and use density-functional theory computations to scrutinize the polarizability, energy gaps and formation energies of 5 polymers constructed by the connection of the fullerene units via ab bonds. We compare their polarizabilities with the oligomers (C70)n ( n up to 6) with the same structural motifs and provide the analytical expression that bridges the properties of oligomers and polymers, computed in terms of molecular and periodic paradigms, respectively.

KW - Additive scheme

KW - C70

KW - Oligomer

KW - Periodic model

KW - Polarizability

KW - Polymer

UR - https://www.mendeley.com/catalogue/9392d383-d559-361a-b69e-6e83efc3ba11/

U2 - 10.1016/j.carbon.2026.121536

DO - 10.1016/j.carbon.2026.121536

M3 - Article

VL - 255

JO - Carbon

JF - Carbon

SN - 0008-6223

M1 - 121536

ER -