Atomic Scale Identification of Coexisting Graphene Structures on Ni(111)

Bianchini, Federico; Patera, Laerte L.; Peressi, Maria; Africh, Cristina; Comelli, Giovanni

doi:10.1021/jz402609d

Cited by 101 publications

(112 citation statements)

References 40 publications

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“…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]. Other conformations, such as hcp-fcc, imply that graphene is detached (physisorbed) over the Ni(111) surface [9].…”

Section: Introductionmentioning

confidence: 68%

“…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%

“…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: 68%

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

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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“…[20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] From the electronic point of view, the relatively strong interaction 20,30 between Ni(111) and graphene leads to hybridization between graphene π and Ni 3d orbitals, resulting in band-gap opening. 20,23,35,36 Coherently with π states hybridization, charge redistribution occurs, implying electron accumulation close to the G surface.…”

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confidence: 99%

Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate

Ambrosetti

Silvestrelli

2016

The Journal of Chemical Physics

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Due to the unique combination of structural, mechanical, and transport properties, graphene has emerged as an exceptional candidate for catalysis applications. The low chemical reactivity caused by sp2 hybridization and strongly delocalized π electrons, however, represents a main challenge for straightforward use of graphene in its pristine, free-standing form. Following recent experimental indications, we show that due to charge hybridization, a Ni(111) substrate can enhance the chemical reactivity of graphene, as exemplified by the interaction with the CO molecule. While CO only physisorbs on free-standing graphene, chemisorption of CO involving formation of ethylene dione complexes is predicted in Ni(111)-graphene. Higher chemical reactivity is also suggested in the case of oxidized graphene, opening the way to a simple and efficient control of graphene chemical properties, devoid of complex defect patterning or active metallic structures deposition.

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“…For example, different chemisorbed configurations of epitaxial graphene coexist on single crystal Ni (111) such as top-fcc, top-hcp, and top-bridge [51]. In addition, there are structural defects [52] [53] in graphene which significantly influence its physical and chemical properties [54].…”

Section: Atomic Structurementioning

confidence: 99%

Modeling and Simulation of Graphene Based Polymer Nanocomposites: Advances in the Last Decade

Atif¹,

Inam²

2016

Graphene

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Modeling and simulation allow methodical variation of material properties beyond the capacity of experimental methods. The polymers are one of the most commonly used matrices of choice for composites and have found applications in numerous fields. The stiff and fragile structure of monolithic polymers leads to the innate cracks to cause fracture and therefore the engineering applications of monolithic polymers, requiring robust damage tolerance and high fracture toughness, are not ubiquitous. In addition, when "many-parts" cling together to form polymers, a labyrinth of molecules results, which does not offer to electrons and phonons a smooth and continuous passageway. Therefore, the monolithic polymers are bad conductors of heat and electricity. However, it is well established that when polymers are embedded with suitable entities especially nano-fillers, such as metallic oxides, clays, carbon nanotubes, and other carbonaceous materials, their performance is propitiously improved. Among various additives, graphene has recently been employed as nano-filler to enhance mechanical, thermal, electrical, and functional properties of polymers. In this review, advances in the modeling and simulation of grapheme based polymer nanocomposites will be discussed in terms of graphene structure, topographical features, interfacial interactions, dispersion state, aspect ratio, weight fraction, and trade-off between variables and overall performance.

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Atomic Scale Identification of Coexisting Graphene Structures on Ni(111)

Cited by 101 publications

References 40 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

Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate

Modeling and Simulation of Graphene Based Polymer Nanocomposites: Advances in the Last Decade

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