Doping of C-60-induced electronic states in BN nanopeapods: Ab initio simulations

Article

关键词: BORON-NITRIDE NANOTUBES;    WALLED CARBON NANOTUBES;    C-60;    SUPERCONDUCTIVITY;    PSEUDOPOTENTIALS;    GAS;   

DOI  :  10.1103/PhysRevB.80.235418

来源: SCIE

【 摘 要 】

We report the results of ab initio simulations of the electronic properties of a chain of C-60 molecules encapsulated in a boron-nitride nanotube-so-called BN nanopeapod. It is demonstrated that this structure can be effectively doped by depositing potassium atoms on the external wall of the BN nanotube. The resulting material becomes a true metallic one-dimensional crystal, where the conduction states are formed solely by the fullerene chain. At the doping rate of one K atom per C-60 molecule, the system shows the density of states at the Fermi level considerably higher than in any of the fullerene crystals presently made. This makes the doped BN-peapod structure an interesting candidate to study a possible superconducting state.

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