skip to main content
Menu

Keyword: TD-DFT calculation

Original Article
Electrical and optical properties of a small capped (5, 0) zigzag Carbon nanotube by B, N, Ge and Sn atoms: DFT theoretical calculation

In this study we investigate the effect of atoms such as B, N, Ge and Sn on the optical and the electrical properties of capped (5, 0) zigzag carbon nanotube, using DFT calculation method. These elements were attached to the one end of the carbon nanotube. We considered four different structure designs as possible candidates […]