Density Functional Theory Calculations of The Geometrical Optimization and Energies of Carbon Nanoribbons

This study deals with the geometrical optimization and energies of three structures of carbon nanoribbon using the B3LYP-DFT hybrid functional. 6-31G basis sets was employed to study the effect of the nanoribbons width on the energies and electronic properties of the structure. The results showed that the hybrid functional used is a suitable for calculations the geometrical parameters of the structures. So, the energy gap was decreased with increasing the width of the nanoribbon due to change both the HOMO and LUMO energies of the nanoribbons. The largest the nanoribbon the higher electronic softness and more reactive than the shorter

Keywords:

Nanoribbon , Koopmans theorem , Energy Gap , Polarizability