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000012569 084__ $$2WoS$$aPhysics, Multidisciplinary
000012569 1001_ $$0P:(DE-HGF)0$$aBrako, R.$$b0
000012569 245__ $$aGraphene on the Ir(111) surface: from van der Waals to strong bonding
000012569 260__ $$a[Bad Honnef]$$bDt. Physikalische Ges.$$c2010
000012569 300__ $$a113016
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000012569 440_0 $$08201$$aNew Journal of Physics$$v12$$x1367-2630$$y11
000012569 500__ $$aThis work was supported by the Ministry of Science, Education and Sports of the Republic of Croatia, under contract no. 098-0352828-2863. P Lazic acknowledges financial support from the Alexander von Humboldt Foundation. The calculations were performed on JUROPA and JUGENE supercomputers at the Julich Supercomputing Centre, Forschungszentrum Julich, Germany.
000012569 520__ $$aWe calculated the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic unit cell. We used the density functional theory approach supplemented with the recently developed van der Waals-density function (vdW-DF) non-local correlation functional. The latter is essential for treating the vdW interaction, which is crucial for the adsorption distances and energies of the rather weakly bound graphene. When additional iridium atoms are put on top of graphene, the electronic structure of C atoms acquires the sp(3) character and strong bonds with the iridium atoms are formed. We discuss the validity of the approximations used and their relevance to other graphene-metal systems.
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000012569 7001_ $$0P:(DE-HGF)0$$aSokcevic, D.$$b1
000012569 7001_ $$0P:(DE-HGF)0$$aLazic, P.$$b2
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000012569 773__ $$0PERI:(DE-600)1464444-7$$a10.1088/1367-2630/12/11/113016$$gVol. 12, p. 113016$$p113016$$q12<113016$$tNew journal of physics$$v12$$x1367-2630$$y2010
000012569 8567_ $$uhttp://dx.doi.org/10.1088/1367-2630/12/11/113016
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