Journal ArticleDOI
Cohesive mechanism and energy bands of solid C60.
Susumu Saito,Atsushi Oshiyama +1 more
TLDR
In this paper, the authors present microscopic total energy calculations which provide a cohesive property and electronic structures of a new form of solid carbon, the face-centered-cubic crystal (fcc ${\mathrm{C}}_{60}$).Abstract:
We present microscopic total-energy calculations which provide a cohesive property and electronic structures of a new form of solid carbon, the face-centered-cubic ${\mathrm{C}}_{60}$ crystal (fcc ${\mathrm{C}}_{60}$). We find that ${\mathrm{C}}_{60}$ clusters are condensed by van der Waals force, and that the resulting fcc ${\mathrm{O}}_{60}$ is a novel semiconductor with direct energy gap of 1.5 eV at the Brillouin-zone boundary (X point). We also find that an ``impurity'' ${\mathrm{C}}_{60}$K cluster induces a shallow donor state in fcc ${\mathrm{C}}_{60}$.read more
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Journal ArticleDOI
Helical microtubules of graphitic carbon
TL;DR: Iijima et al. as mentioned in this paper reported the preparation of a new type of finite carbon structure consisting of needle-like tubes, which were produced using an arc-discharge evaporation method similar to that used for fullerene synthesis.
Journal ArticleDOI
Superconductivity at 33 K in CsxRbyC60
Katsumi Tanigaki,Thomas W. Ebbesen,S. Saito,Jun'ichiro Mizuki,Jaw-Shen Tsai,Yoshimi Kubo,Sadanori Kuroshima +6 more
TL;DR: In this paper, a superconducting phase of C60 doped with caesium and rubidium was reported, which has the highest transition temperature Tc and the largest diamagnetic shielding found so far for the alkali-metal-doped compounds.
Journal ArticleDOI
Superconductivity in fullerides
TL;DR: Theoretical calculations of the electron-phonon coupling, in particular for the intramolecular phonons, are discussed extensively in this paper, and the calculations are compared with coupling constants deduced from a number of different experimental techniques.
Journal ArticleDOI
Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme
TL;DR: In this paper, a simplified LCAO-DFT-LDA scheme for calculations of structure and electronic structure of large molecules, clusters, and solids is presented, where forces on the atoms are calculated in a semi-empirical way considering the electronic states.
Journal ArticleDOI
Electronic structure, conductivity and superconductivity of alkali metal doped (C60)
TL;DR: The high electron affinity and the existence of radiating [pi]-orbitals when combined with simple ideas for the design of molecular metals and superconductors led the authors to pursue conductivity and super-conductivity in the alkali metal doped fullerenes.