Erratum : two-dimensional Ir cluster-lattice on a graphene moire on Ir(111).

Journal Article · Wed Oct 01 04:00:00 EDT 2008 · Proposed for publication in Physical Review Letters.

OSTI ID:951521

Michely, Thomas; Bleikamp, S; N'Diaye, A; Feibelman, Peter Julian

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.

• Research Organization: Sandia National Laboratories
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 951521
• Report Number(s): SAND2008-7169J
• Journal Information: Proposed for publication in Physical Review Letters., Journal Name: Proposed for publication in Physical Review Letters.
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BINDING ENERGY
BRILLOUIN ZONES
CARBONACEOUS MATERIALS
CRYSTAL LATTICES
ELECTRON DENSITY
ERRORS
EVALUATION
IRIDIUM
MOLECULAR CLUSTERS