Understanding the stability of finite double walled phenine and its hybrid structures using DFT investigation

Abstract We have performed ab initio calculations based on density functional theory to investigate the structural and electronic properties of finite double wall phenine nanotubes and their hybrid structures with armchair carbon nanotubes. The result shows that double wall phenine nanotubes and the hybrid structures are quite stable. The stability of structure is strongly depends on inter-layer separation between the two tubes. The double walled phenine nanotubes are more stable than their corresponding pristine armchair tubes and exhibit a semi-conducting nature with a HOMO-LUMO gap of 2.78 eV and 2.80 eV. The hybrid structures have a small electronic gap between 0.13eV-0.56 eV similar to double wall armchair nanotubes. The results highlight the possibility of the synthesis of novel semi-conducting double wall phenine structures.