Equilibrium segregation of carbon to a nickel (111) surface: A surface phase transition

Shelton, J.C.; Patil, H. R. H.; Blakely, J. M.

doi:10.1016/0039-6028(74)90272-6

Cited by 470 publications

(250 citation statements)

References 53 publications

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“…The lattice parameter (a) of graphene and interatomic distance (a) of Ni(111) are listed in Table S1 [41] and the graphite exfoliation energy [42], which yield an experimental value of 9.2±2.0 kJ mol -1 per C atom [8], yet some margin of error is attributable to this graphene attachment energy, and so, comparison should be made with a broad perspective, lacking experimental data with improved accuracy.…”

Section: Resultsmentioning

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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Section: Resultsmentioning

confidence: 99%

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

et al. 2016

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“…The energetics of surface mixing and segregation in 2D monolayers are mediated heavily by the metallic substrate [17][18][19] , the latter can have the role of a catalyst as well as a solvent at high temperature. Through grain boundaries and exposed edges, gaseous species can intercalate between the 2D films and the metal substrate and be catalytically decomposed at elevated temperatures to form active elemental dopants.…”

Section: Mixing and Demixing Of Bn And C Phases On Ru(0001)mentioning

confidence: 99%

Order–disorder transition in a two-dimensional boron–carbon–nitride alloy

et al. 2013

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Two-dimensional boron-carbon-nitride materials exhibit a spectrum of electronic properties ranging from insulating to semimetallic, depending on their composition and geometry. Detailed experimental insights into the phase separation and ordering in such alloy are currently lacking. Here we report the mixing and demixing of boron-nitrogen and carbon phases on ruthenium (0001) and found that energetics for such processes are modified by the metal substrate. The brick-and-mortar patchwork observed of stoichiometrically percolated hexagonal boron-carbon-nitride domains surrounded by a network of segregated graphene nanoribbons can be described within the Blume-Emery-Griffiths model applied to a honeycomb lattice. The isostructural boron nitride and graphene assumes remarkable fluidity and can be exchanged entirely into one another by a catalytically assistant substitution. Visualizing the dynamics of phase separation at the atomic level provides the premise for enabling structural control in a two-dimensional network for broad nanotechnology applications.

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“…Details of the deposition, morphology and crystallinity of the Ni films are presented in Methods and Supplementary Figures S1 and S2. The choice of Ni is motivated by the facts that it has a high solubility for C and Ni(111) is nearly lattice-matched with basal planes of graphite, both of which facilitate commensurate epitaxial growth of graphene 15,16 . Solid C is supplied from a paste composed of graphite powder (Aldrich, product 496596) dispersed in ethanol.…”

mentioning

confidence: 99%

Near room-temperature synthesis of transfer-free graphene films

et al. 2012

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Large-area graphene films are best synthesized via chemical vapour and/or solid deposition methods at elevated temperatures (~1,000 °C) on polycrystalline metal surfaces and later transferred onto other substrates for device applications. Here we report a new method for the synthesis of graphene films directly on sio 2 /si substrates, even plastics and glass at close to room temperature (25-160 °C). In contrast to other approaches, where graphene is deposited on top of a metal substrate, our method invokes diffusion of carbon through a diffusion couple made up of carbon-nickel/substrate to form graphene underneath the nickel film at the nickelsubstrate interface. The resulting graphene layers exhibit tunable structural and optoelectronic properties by nickel grain boundary engineering and show micrometre-sized grains on sio 2 surfaces and nanometre-sized grains on plastic and glass surfaces. The ability to synthesize graphene directly on non-conducting substrates at low temperatures opens up new possibilities for the fabrication of multiple nanoelectronic devices.

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Equilibrium segregation of carbon to a nickel (111) surface: A surface phase transition

Cited by 470 publications

References 53 publications

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

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

Order–disorder transition in a two-dimensional boron–carbon–nitride alloy

Near room-temperature synthesis of transfer-free graphene films

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