Stability and Electronic Properties of C60Chain Polymer: DFT Study

Abstract

Interfullerene C₆₀ cages polymers have been investigated by density functional theory in general gradient approximation PBE calculations based on DZP basis set. The electronic spectra of these systems are carried out by using TDDFT (PBE/DZP) method. The heat of formation, electronic levels and electronic density of states are explored. The integrated polymer (polymer-A) has a high heat of formation and a very low band gap (like a semi-metallic), while the inter-bonded cyclo addition polymer (polymer-B) has moderate heat of formation and a semiconductor band gap. C₆₀ polymers have strong electron correlation, which increases the localization of electrons. The electron excitations have two peaks for polymer-A, one is strong and the other is weak. Polymer-B has a single band of absorption with higher energy than that of polymer-A.

Keywords: C₆₀ chain polymer,fullerene molecules,electronic properties,DFT