New Carbyne‐Fullerene‐Based Structures: Stability and Electronic Characteristics

Abstract A new class of quasi‐linear carbon molecules [C60] n [C m ] n−1 consisting of n fullerenes C60 linked by n–1 carbyne‐type C m fragments with a system of conjugated bonds is described. The possible geometric configurations of such molecules and crystals on their base are discussed. The structure optimization by the empirical (MM+), semiempirical (PM3), ab initio (HF/6‐21) and DFT methods showed that these molecules are energetically stable. The performed electron band structure calculations of the crystals have shown them to be the semiconductors with band gap of 1.1–1.4 eV.