Structural and cohesive properties of a C60 monolayer.
作者： Jun Nakamura , Tomonobu Nakayama , Satoshi Watanabe , Masakazu Aono
DOI: 10.1103/PHYSREVLETT.87.048301
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摘要: We have explored the cohesive property of a monolayer $\mathrm{C}{}_{60}$ molecules (ML- $\mathrm{C}{}_{60}$) by means total energy calculations with density-functional theory. The curve calculated for ML- $\mathrm{C}{}_{60}$, which is obtained as function lattice constant, has two minima and shows hysteresis in compression-tension stroke. These correspond to different structural phases $\mathrm{C}{}_{60}$: one monomer phase other polymer one. band gap within framework local density approximation varies from 1 eV (semiconducting phase) 0 (metallic external pressure without transition
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