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Bibliographic record number: 486302

Journal

Authors: Brako, Radovan; Šokčević, Damir; Lazić, Predrag; Atodiresei, Nicolae
Title: Graphene on Ir(111) surface: from van der Waals to strong bonding
( Graphene on Ir(111) surface: from van der Waals to strong bonding )
Source: New journal of physics (1367-2630) 12 (2010); 113016-1-113016-18
Paper type: article
Keywords: graphene; Ir(111); ab initio calculations; adsorbate structure and reactions
( graphene; Ir(111); ab initio calculations; adsorbate structure and reactions )
Abstract:
We calculate 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 use the Density Functional Theory approach supplemented by the recently developed vdW-DF nonlocal correlation functional. The latter is essential for treating the van der Waals 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 the relevance for other graphene-metal systems.
Project / theme: 098-0352828-2863
Original language: eng
Citation databases: Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Category: Znanstveni
Research fields:
Physics
URL: http://iopscience.iop.org/1367-2630/12/11/113016/
Broj citata:
Altmetric:
DOI: 10.1088/1367-2630/12/11/113016
URL cjelovitog rada:
Journal in electronic form only:: DA
Google Scholar: Graphene on Ir(111) surface: from van der Waals to strong bonding
Contrib. to CROSBI by: sokcevic@irb.hr (sokcevic@irb.hr), 14. Lis. 2010. u 13:07 sati



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