TY - JOUR
T1 - One-dimensional alkali-doped C60 chains encapsulated in BN nanotubes
AU - Koretsune, Takashi
AU - Saito, Susumu
AU - Cohen, Marvin L.
PY - 2011/5/20
Y1 - 2011/5/20
N2 - We study the energetics, electronic structures, and electron-phonon couplings of a one-dimensional potassium-doped C60 chain encapsulated in a boron nitride nanotube using the framework of the density-functional theory. We demonstrate that the reaction of potassium doping is exothermic and the resulting material is one-dimensional metal where conducting electrons are only in the C60 chain. Interestingly, the Fermi-level density of states has a peculiar pressure dependence and can be larger than those in the three-dimensional alkali-doped fullerene compounds, indicating the possibility of various phase transitions. We also discuss the electron-phonon couplings and the possibility of superconductivity.
AB - We study the energetics, electronic structures, and electron-phonon couplings of a one-dimensional potassium-doped C60 chain encapsulated in a boron nitride nanotube using the framework of the density-functional theory. We demonstrate that the reaction of potassium doping is exothermic and the resulting material is one-dimensional metal where conducting electrons are only in the C60 chain. Interestingly, the Fermi-level density of states has a peculiar pressure dependence and can be larger than those in the three-dimensional alkali-doped fullerene compounds, indicating the possibility of various phase transitions. We also discuss the electron-phonon couplings and the possibility of superconductivity.
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U2 - 10.1103/PhysRevB.83.193406
DO - 10.1103/PhysRevB.83.193406
M3 - Article
AN - SCOPUS:79961125830
VL - 83
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 19
M1 - 193406
ER -