DFT Study of electronic and structure properties of silicon nanowire inside of carbon nanotube

In this study, through computational study, we report predictions of electronic and structure properties of Si4 nanowire (Si4NW) inside of (6,0) zigzag single walled carbon nanotube (CNT) based on density functional theory (DFT) methods. The calculations are performed utilizing double numerical plus polarization functions basis sets (DNP). The obtained results indicate that complex of silicon nanowire and nanotube is more stable than silicon nanowire singly.