Enhanced Stability of Carbon Doped Boron Nanotubes: An ab-initio Approach

摘要

We have performed ab-initio calculations for investigating structural stability of carbon doped boron nanotubes. The considered structures are Armchair (3,3) ,Zigzag (5,0), and Chiral (4,2) nanotubes consists of 12,20,and 56 atoms respectively. The ground state energies of relaxed nanotubes are calculated, thereby cohesive energy and formation energy. The cohesive energy is increased to a significant extent after carbon doping. Thus, carbon doped boron nanotubes are energetically more stable than pristine nanotubes. The enhancement of energetic stability is also supported by formation energy. It is found that the formation energy is higher for the higher stable structure in all the three nanotubes. It is also observed that carbon doped zigzag nanotube is most favourable nanotube among all the three considered nanotubes because of high formation energy.