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• W2023555618 endingPage "1471" @default.
• W2023555618 startingPage "1457" @default.
• W2023555618 abstract "We report microscopic total-energy electronic-structure calculations which provide the cohesion mechanism and the energy-band structures of new forms of solid carbon, C60 and related materials. We find that C60, clusters are condensed via van der Waals-like forces and the resulting face centered cubic C60, is a semiconductor with an energy gap of ≈ 1.5 eV. Both the valence-band top and the conduction-band bottom are at the zone boundary (X point), but rotation of the C60 clusters modifies the energy-band dispersion. We also find that alkali-atom doping transforms solid C60, into a strongly bonded ionic metal in which both Madelung and band energies contribute to its cohesion. The overall structure of the calculated density of states is in excellent agreement with the photoemission, inverse photoemission and X-ray emission data for both pristine and alkali-doped fullendes. A unique linear relation between the superconducting transition temperature and the Fermi-level density-of-states over a wide range of temperature is found for potassium-doped and rubidium-doped C60, under pressure. We predict that the high electronegativity of C60 hinders the hole injection with halogen-atom doping. Finally, systematic calculations for carbon micro-tubules have been performed using a realistic tight binding model. We find that micro-tubules exhibit a striking variation in electronic conduction, from a metal to narrow-gap and wide-gap semiconductors, depending on the diameter and the degree of helical arrangement of the tubule." @default.
• W2023555618 created "2016-06-24" @default.
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• W2023555618 creator A5087740365 @default.
• W2023555618 date "1992-11-01" @default.
• W2023555618 modified "2023-09-26" @default.
• W2023555618 title "Electronic structures of C60 fullerides and related materials" @default.
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• W2023555618 doi "https://doi.org/10.1016/0022-3697(92)90239-a" @default.
• W2023555618 hasPublicationYear "1992" @default.
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