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Graphene on the Ir(111) surface: from van der Waals to strong bonding

Brako, Radovan; Šokčević, Damir; Lazić, Predrag; Atodiresei, Nicolae (2010) Graphene on the Ir(111) surface: from van der Waals to strong bonding. New Journal of Physics, 12 . 113016-1-113016-18. ISSN 1367-2630

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We calculated the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic unit cell. We used the density functional theory approach supplemented with the recently developed van der Waals-density function (vdW-DF) non-local correlation functional. The latter is essential for treating the vdW interaction, which is crucial for the adsorption distances and energies of the rather weakly bound graphene. When additional iridium atoms are put on top of graphene, the electronic structure of C atoms acquires the sp(3) character and strong bonds with the iridium atoms are formed. We discuss the validity of the approximations used and their relevance to other graphene-metal systems.

Item Type: Article
Uncontrolled Keywords: graphene; Ir(111); ab initio calculations; adsorbate structure and reactions
Subjects: NATURAL SCIENCES > Physics
Divisions: Theoretical Physics Division
Project titleProject leaderProject codeProject type
Površine i nanostrukture: Teorijski pristupi i numerički proračuni[5180] Radovan Brako098-0352828-2863MZOS
Depositing User: Damir Šokčević
Date Deposited: 14 Jan 2014 14:25
DOI: 10.1088/1367-2630/12/11/113016

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