A DFT study on structural stability and electronic property of VIIIB transition metal-doped carbon nanocaps

• Carbon nanocap (CNC) doped with VIIIB transition metals (TMs) was studied.
• All studied TMs interacting with CNC to form TM–CNC complexes were found.
• Os atom showed the highest binding ability to CNC.
• Electronic property of CNC was clearly improved by TM atom doping.

Carbon nanocap (CNC) was selected for the systems doped with VIIIB transition metal (TM) atoms. The geometrical structures and electronic properties of TM-doped CNCs were calculated using the density functional theory method. It was found that TM atoms can interact with CNC to form TM–CNC complexes, which corresponded with the large partial charge transfer. All of molecular orbitals of TM–CNC complexes were localized in vicinity doping site. The density of states of these TM-doped CNCs were exhibited mostly metallic or narrow–gap semiconductor.

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