Graphene on Ni(111): Coexistence of Different Surface Structures

Zhao, Wei; Kozlov, Sergey M.; Höfert, Oliver; Gotterbarm, Karin; Lorenz, Michael; Viñes, Francesc; Papp, Christian; Görling, Andreas

doi:10.1021/jz200043p

Cited by 170 publications

(217 citation statements)

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“…The possible identification of these arrangements by Scanning Tunneling Microscopy (STM) was suggested from theoretical predictions in that study and confirmed in a subsequent study by high-resolution STM [10]. Other conformations, such as hcp-fcc, imply that graphene is detached (physisorbed) over the Ni(111) surface [9]. The top-hcp conformation, despite being experimentally considered as a possibility similar to top-fcc [10], has been characterized as a transition state in between conformations [9].…”

Section: Introductionmentioning

confidence: 69%

“…Note that experimentally bridge-top and top-fcc are detected by XPS [9], or observed by STM [10], although a particular preference of one against the other is not clear, so they should be considered as essentially isoenergetic. Nevertheless, a small preference of bridge-top was suggested by XPS data, although this claim must be kept with great caution.…”

Section: Fig 2 Graphically Shows the Accuracy Of The Tested Methods mentioning

confidence: 99%

“…Spin-polarized DFT calculations were performed with the VASP 5.3.5 calculation package [28], using the Projector Augmented Wave (PAW) method to treat core electrons and their interaction with valence electrons [29]. A plane-wave basis set has been used with kinetic energy cut-off of 415 eV, which has been found to yield optimized results in previous works [8,9,19]. The reciprocal space has been sampled with a 7×7×1 Monkhorst-Pack [30] k-point grid, bandstructures have been obtained using a 9×9×1 k-points grid.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Fortunately, the binding mechanism has been addressed by a variety of theoretical and experimental studies and is now well understood. Previous studies based on X-Ray Photoemission Spectroscopies (XPS) detected two energetically degenerate attachment conformations of graphene on Ni(111) [9], the so-called bridge-top and top-fcc chemisorbed conformations. The possible identification of these arrangements by Scanning Tunneling Microscopy (STM) was suggested from theoretical predictions in that study and confirmed in a subsequent study by high-resolution STM [10].…”

Section: Introductionmentioning

confidence: 99%

“…Other conformations, such as hcp-fcc, imply that graphene is detached (physisorbed) over the Ni(111) surface [9]. The top-hcp conformation, despite being experimentally considered as a possibility similar to top-fcc [10], has been characterized as a transition state in between conformations [9].…”

Section: Introductionmentioning

confidence: 99%

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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: Introductionmentioning

confidence: 69%

Section: Fig 2 Graphically Shows the Accuracy Of The Tested Methods mentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

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Chemical Reactivity and Variation in Electronic Properties of Graphene on Ni(111) and Reduced Graphene Oxide

Celasco

2019

Handbook of Graphene

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Crystallography and Surface Structure: An Introduction for Surface Scientists and Nanoscientists

Hermann

2016

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Book cover text: "The book cover includes a scanning electron miroscopy picture of a stepped Cu 2 O surface (large circular area) kindly provided by Marc Willinger, Fritz-Haber Institute Berlin." 2 PREFACE TO THE SECOND EDITIONAs a result of feedback from readers of the first edition of this book and from colleagues, this second edition is a major revision which goes beyond mere error correction and minor clarification.While the book has been modified and extended greatly, the initial concept of a combined tutorial introduction into surface crystallography, with bulk crystallography as a basis, and an overview of modern subjects for the advanced researcher is still conserved. Many sections have been updated for completeness and extended to include recent developments due to the advent of new and more refined measuring techniques.The second edition is also targeted at researchers working on graphene and other weakly adsorbing overlayers which form large size moiré patterns observed by scanning tunneling and electron microscopy. They might appreciate the new section on moiré lattice formation which until now has not been available in textbook format. Nanoparticle physicists and materials scientists who are interested in structure information of very small particles and seek to connect e.g. electronic and magnetic properties with structural data, may benefit from the sections about nanoparticles, crystal spheres, nanotubes, as well as faceting. This might also interest catalytic chemists trying to interpret chemical behavior such as reactivity by structural information of small particles.Specific items which have been newly added or revised include -nanoclusters and crystallites, giving a basic overview on structure details, -incommensurate and quasicrystals, being treated on a common basis, -basics of epitaxy and crystal growth, -further details on chiral surfaces and adsorbates, -the theoretical treatment of high-order commensurate (HOC) overlayers, -the theory of interference lattices and moiré patterns, -the geometric structure of high-symmetry adsorbate sites, -more detailed computational algorithms in the appendices, -structure database formats, documenting measured surface structures.Furthermore, the list of references to original publications and books on specific subjects has been revised and extended to account for more recent experimental and theoretical developments. The set of exercises concluding each section has been substantially enlarged following suggestions by readers of the first book edition. All structure graphics in this book have been created using the interac- PREFACE TO THE FIRST EDITIONThe objective of this book is to provide students and researchers with the crystallographic foundations necessary to understand structure and symmetry of surfaces and interfaces of crystalline materials. This includes macroscopic single crystals as well as crystalline nanoparticles. Knowledge of their geometric properties is a prerequisite for the interpretation of corresponding experimental and theoretica...

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Graphene on Ni(111): Coexistence of Different Surface Structures

Cited by 170 publications

References 47 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

Chemical Reactivity and Variation in Electronic Properties of Graphene on Ni(111) and Reduced Graphene Oxide

Crystallography and Surface Structure: An Introduction for Surface Scientists and Nanoscientists

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