Polythiophene encapsulated inside (13,0) CNT: A nano-hybrid system

We present a first-principles calculation on the electronic and optical properties of a hybrid nanotube system consisting of a (13, 0) single-walled carbon nanotube encapsulated by polythiophene. This hybrid-system represents a complete new type of matter and is known as the peapod system. We analyze how the polythiophene changes the electronic and optical properties of the nanotube. In particular, we examine new features in the dielectric function due to the transitions between the states of the polymer and the nanotube. The electronic structure of the combined system appears to be a simple superposition of the individual constituents. The density functional theory calculations demonstrate van der Waals interaction as the bonding mechanism between the tube and the encapsulated molecule.