Publications
Erratum : two-dimensional Ir cluster-lattice on a graphene moire on Ir(111)
The reported theoretical 'average binding of 0.20 eV per C atom, relative to a free graphene sheet and a clean metal slab' was an artifact of faulty evaluation of the energy of the free graphene sheet. Escaping our notice, the error occurred in the electron-density update algorithm, where two of six nearly degenerate eigenvectors were dropped [1]. With the error corrected, the computed binding energy of the graphene layer to Ir(111), is much smaller, just 0.18 eV per moire unit cell, or 0.9 meV per C atom. With a finer, 3 x 3 sample of the 10 x 10 graphene supercell's surface Brillouin zone, it increases to 2 meV/C atom. The cost of having to stretch the graphene sheet by {approx}0.3 linear percent to make it epitaxial on an underlying 9 x 9 Ir(111) supercell is incorporated in these values.