Structural and electronic properties ofC60

Abstract

We present pseudopotential local-density calculations of the electronic and structural properties of solid Ceo (fullerite). The calculated molecular bond lengths, lattice constant, bulk modulus, enthalpy of formation, and the equation of state for compression are in good agreement with experiment. The shape of the theoretical density of states is in excellent agreement with the experimental photoemission and inverse photoemission spectra. We also present the calculated band structure for the states near the fundamental gap. We have made a thorough analysis of the electronic states of C6p and found that they can be conveniently classified according to their angular character, and use it to identify the origin of the peaks in the electronic density of states

Superconductivity in fullerides

“…Gelfand (1994). Troullier and Martins (1992) To obtain values of λ, we also need estimates of the density of states at the Fermi energy N (0). There have been several theoretical calculations of N (0) for K 3 C 60 .…”

Electron Channels in Biomolecular Nanowires

“…The electron-ion interaction was described by nonnorm-conserving pseudopotentials 33 for all the species (C, N, O, H) except K, for which a norm-conserving pseudopotential 34 was used. For the latter species, both the valence 4s and the semi-core 3p shells contributed to the system with valence electrons.…”

Cooling quasiparticles in A3C60 fullerides by excitonic mid-infrared absorption

“…As the result, the lowest 2 T 1g state in the absence of JT is a mixture with almost similar weights of (2) and (3) and none of (1). The next, 1 eV above, is mostly contributed by (1), and lastly the highest, 2 eV above, is again a mixture mainly of (2) and (3). The Jahn-Teller effect, though sizeable, is not strong enough to push (1) down enough and below the spin-quartet 4 A g .…”

“…Their wavefunctions are therefore product of a radial one times a combination of spherical harmonics [1]. In particular, upon defining the real spherical harmonics for m > 0,…”

“…The high icosahedral symmetry of C 60 arXiv:1704.05613v1 [cond-mat.str-el] 19 Apr 2017 2 implies, prior to intermolecular hybridisation, a large degeneracy of the molecular orbitals, thus a strong electronic response to JT molecular distortions lowering that symmetry. In particular, the t 1u LUMO, which accommodates the three electrons donated by the alkali metals, is threefold degenerate and JT coupled to eight fivefold-degenerate molecular vibrations of H g symmetry, which mediate the pairing [1]. The JT effect, favouring low spin, is partly hindered by (Coulomb) Hund's rule exchange, which favours high spin.…”