The structural, energetic and electronic properties of doped carbon nanotubes by encapsulation of MCp2 (MÂ =Â Fe, Co, Ni): A theoretical investigation

► Metallocenes encapsulation inside the carbon nanotubes. ► Binding energies and charge transfers of the MCp2@(16, 0)SWCNT. ► Optimal distance between FeCp2 and tube-wall, minimal diameter of SWCNT. ► Doping effects near the band gap by encapsulation of CoCp2 and NiCp2.