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Graphene on Ir(111): Physisorption with chemical modulation

Busse, Carsten; Lazić, Predrag; Djemour, Rabie; Coraux, Johann; Gerber, Timm; Atodiresei, Nicolae; Caciuc, Vasile; Brako, Radovan; N'Diaye, Alpha T.; Blügel, Stefan; Zegenhagen, Jörg; Michely, Thomas (2011) Graphene on Ir(111): Physisorption with chemical modulation. Physical Review Letters, 107 (3). 036101-1. ISSN 0031-9007

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Abstract

The nonlocal van der Waals density functional (vdW-DF) approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 Å ; of the C atoms with their mean height h = (3.38 ± 0.04) Å ; as measured by the X-ray standing wave (XSW) technique provides a benchmark for the applicability of the non-local functional. We find bonding of graphene to Ir(111) to be due to the van der Waals interaction with an antibonding average contribution from chemical interaction. Despite its globally repulsive character, in certain areas of the large graphene moiré unit cell charge accumulation between Ir substrate and graphene C atoms is observed, signaling a weak covalent bond formation.

Item Type: Article
Uncontrolled Keywords: graphene; Ir(111); physisorption; chemical modulation
Subjects: NATURAL SCIENCES > Physics
Divisions: Theoretical Physics Division
Projects:
Project titleProject leaderProject codeProject type
Površine i nanostrukture: Teorijski pristupi i numerički proračuni[5180] Brako, Radovan098-0352828-2863MZOS
Depositing User: Predrag Lazić
Date Deposited: 26 Feb 2013 15:39
Last Modified: 22 Jan 2014 15:26
URI: http://fulir.irb.hr/id/eprint/499
DOI: 10.1103/PhysRevLett.107.036101

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