Naslov
Graphene on Ir(111): Physisorption with chemical modulation

Autori
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

Izvornik
Physical Review Letters (0031-9007) 107 (2011), 3; 036101-1

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
graphene; Ir(111); physisorption; chemical modulation

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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