Structural and electronic properties ofC60

Abstract

We present pseudopotential local-density calculations of the electronic and structural properties of solid ${\mathrm{C}}_{60}$ (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 ${\mathrm{C}}_{60}$ 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.