Theoretical study on one-dimensional C50 polymers

Abstract

Several possible one-dimensional (1D) polymers constructed from fullerene D5h C50 cages are investigated by means of the self-consistent field crystal orbital method based on density functional theory. In this paper we focus on their structures, stabilities, and electronic and elastic properties. It is found that several factors, such as the bonding position, the connection pattern and the size of the reserved aromatic domains as well as the charge state contribute to the stabilities of these polymers. The calculated band structures show that these 1D polymers exhibit semiconducting or metallic properties in neutral case. As for the elastic property, these polymers are softer than the single-walled carbon nanotubes according to the calculated Young's moduli. We also calculated the anionic 1D polymers. Large density of state values at the Fermi level is found for the charged systems. The possibility of superconduction is also discussed based on the electron–phonon coupling mechanism.