Bridge structure for the graphene/Ni(111) system: A first principles study

Fuentes‐Cabrera, Miguel; Baskes, M. I.; Melechko, Anatoli V.; Simpson, Michael L.

doi:10.1103/physrevb.77.035405

Cited by 167 publications

(166 citation statements)

References 24 publications

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“…graphene on top of metallic substrate, have already been investigated both theoretically 10,[23][24][25] and experimentally 6,9,14,15,20 . Khomyakov et al 10 systematically studied simple metal/graphene interfaces across a wide range of metallic substrates.…”

Section: Introductionmentioning

confidence: 99%

“…Although simple interfaces have already attracted considerable attention 8,10,23 , complex interfaces consisting of a single metallic adlayer on a simple graphene/metal system, either on top or between the graphene and metallic substrate, are less understood 7,[32][33][34][35] . Such complex interfaces are of particular interest in connection with experiments on intercalation of metals through graphene.…”

Section: Introductionmentioning

confidence: 99%

“…A new interface geometry, the so-called bridge structure, was introduced in Ref. 23 . Although this geometry was later observed in experiment, it was suggested in this publication 9 that the bridge structure appears due to pinning of graphene to the substrate by point defects 9 .…”

Section: Introductionmentioning

confidence: 99%

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Atomic and electronic structure of simple metal/graphene and complex metal/graphene/metal interfaces

et al. 2012

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Atomic and electronic structure of simple metal/graphene and complex metal/graphene/metal interfaces Structural, electronic, and magnetic properties of simple interfaces (graphene on top of metallic substrate) and complex interfaces (a single metallic adlayer on a simple graphene/metal system, either on top or between the graphene and metallic substrate) have been studied using density functional theory. Two types of simple interfaces with strong (Ni/graphene) and weak (Cu/graphene) bonding were considered. In addition to binding energies and interface distances, which are used to quantify the strength of graphene-substrate interactions, the bonding in simple and complex interfaces was analyzed using charge density distributions and bond orders. Substantial enhancement of metallic substrate/graphene binding was observed in complex interfaces, consisting of Ni monolayer on top of simple {Ni or Cu}/graphene interface. The increase of substate-graphene bonding in such complex interfaces is accompanied by weakening in-plane C-C bonds in graphene, as quantified by the bond orders. A weak ferrimagnetism in graphene, i.e. unequal magnetic moments -0.04 µ B and +0.06 µ B on C atoms, is induced by a ferromagnetic Ni substrate. The strength of graphene-substrate interactions is also reflected in simulated STM images.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Atomic and electronic structure of simple metal/graphene and complex metal/graphene/metal interfaces

et al. 2012

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“…The upgrade to Generalized Gradient Approximation (GGA), despite getting rid of part of the overestimation, does not help in here due to the missing description of long range dispersive interactions. Indeed GGA functionals yield adverse adsorption energies of graphene [20], in the sense that a system where graphene is fully separated to the metal surface is energetically preferred. This is also the case when using meta-GGA functionals, yet to a lesser extent [21].…”

Section: Introductionmentioning

confidence: 99%

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

et al. 2016

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Here we present a Density Functional Theory (DFT) study on the suitability of modern corrections for the inclusion of dispersion related terms (DFT-D) in treating the interaction of graphene and metal surfaces, exemplified by the graphene/Ni(111) system. The Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional is used as basis, on top of which we tested the family of Grimme corrections (D2 and D3, including Becke-Jonson damping and Andersson approach) as well as different flavors of the approach by Tkatchenko and Scheffler (TS). Two experimentally observed chemisorbed states, top-fcc and bridge-top conformations, were examined, as well as one physisorbed situation, the hcp-fcc state. Geometric, energetic, and electronic properties were compared to sets of experimental data for our model system of graphene/Ni(111), but also for available data of bulk Ni, graphite, and free-standing graphene. Results show that two of the most recent approximations, the fully ab initio TS-MBD, and the semi-empirical Grimme D3 correction are best suited to describe graphene↔metal contacts, yet, comparing to earlier studies, the Rev-vdW-DF2 functional is also a good option, whereas optB86-vdW and optB88b-vdW functionals are fairly close to experimental values to be harmless used. The present results highlight how different approaches for the approximate treatment of dispersive forces yield different results, and so finetuning and testing of the envisioned approach for every specific system is advisable. The present survey clears the path for future accurate and affordable theoretical studies of nanotechnologic devices based on graphene-metal contacts.

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“…11͒ gives no binding of graphene at room temperature. 12 This remarkable disagreement between the two most commonly used approximations of DFT might be related to the incorrect description of dispersion interactions in both of the functionals.…”

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confidence: 99%

Graphene on metals: A van der Waals density functional study

et al. 2010

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We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density approximation (LDA) which predicts relatively strong binding for Ni,Co and Pd, the vdW-DF predicts weak binding for all metals and metal-graphene distances in the range 3.40-3.72 Å. At these distances the graphene bandstructure as calculated with DFT and the many-body G0W0 method is basically unaffected by the substrate, in particular there is no opening of a band gap at the K-point.

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Bridge structure for the graphene/Ni(111) system: A first principles study

Cited by 167 publications

References 24 publications

Atomic and electronic structure of simple metal/graphene and complex metal/graphene/metal interfaces

Atomic and electronic structure of simple metal/graphene and complex metal/graphene/metal interfaces

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

Graphene on metals: A van der Waals density functional study

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