First Principle Study of the Attachment of Graphene onto Different Terminated Diamond (111) Surfaces

Zhao, Shuainan; Larsson, Karin

doi:10.1155/2019/9098256

Cited by 10 publications

(14 citation statements)

References 32 publications

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“…Also, the adhesion of a GN monolayer onto a diamond (111) surface with born and nitrogen doping was investigated by first-principle calculations [101,113]. The authors concluded that the GN kept its aromatic character for all terminations and only a moderate charge transfer from the GN to the diamond surface occurs.…”

Section: Friction Tribology and Mechanical Propertiesmentioning

confidence: 99%

Mixed sp2–sp3 Nanocarbon Materials: A Status Quo Review

Vejpravová

2021

Nanomaterials

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Carbon nanomaterials with a different character of the chemical bond—graphene (sp2) and nanodiamond (sp3)—are the building bricks for a new class of all-carbon hybrid nanomaterials, where the two different carbon networks with sp3 and sp2 hybridization coexist, interacting and even transforming into one another. The extraordinary physiochemical properties defined by the unique electronic band structure of the two border nanoallotropes ensure the immense application potential and versatility of these all-carbon nanomaterials. The review summarizes the status quo of sp2 – sp3 nanomaterials, including graphene/graphene-oxide—nanodiamond composites and hybrids, graphene/graphene-oxide—diamond heterojunctions, and other sp2–sp3 nanocarbon hybrids for sensing, electronic, and other emergent applications. Novel sp2–sp3 transitional nanocarbon phases and architectures are also discussed. Furthermore, the two-way sp2 (graphene) to sp3 (diamond surface and nanodiamond) transformations at the nanoscale, essential for innovative fabrication, and stability and chemical reactivity assessment are discussed based on extensive theoretical, computational and experimental studies.

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Section: Friction Tribology and Mechanical Propertiesmentioning

confidence: 99%

Mixed sp2–sp3 Nanocarbon Materials: A Status Quo Review

Vejpravová

2021

Nanomaterials

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“…Usually, the electrons within the H-terminated diamond surface are mainly redistributed on the C-H bonds. Nevertheless, electron transfer from the H-terminated diamond surface to the grafted linker and then to ligand is also possible [49].…”

Section: Resultsmentioning

confidence: 99%

Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

et al. 2019

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With the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature of functional linkers, antibodies, and ligands become essential. In this study, we used DFT to model a bulk boron-doped diamond slab, modified by a functional linker and a surrogate proteins ligand. DTF calculations enable the prediction of electronic transport properties in an electrochemical sensor setup, composed of a boron-doped diamond electrode functionalized by 4-amino benzoic acids and a target surrogated protein-ligand for influenza. Electron conduction pathways and other signatures associated with the detection and measurement of the target analyte are revealed.

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“…The electron dispersions, total cohesion energies, and geometrical structures were calculated using DFT employing the generalised gradient approximation (GGA) implemented in the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional [44]. This was done using the Aimpro [45] and Vasp [46] packages to ascertain if any differences manifest when including Van der Waals (VdW) interactions, as this has been suggested to be necessary for the graphene on diamond system [30,31,33].…”

Section: B Computational Detailsmentioning

confidence: 99%

“…The growing demand for miniaturisation has also led to increased interest in the nanoscale properties of diamond [19] and the production of diamond-graphene (sp 3 -sp 2 ) interfaces, investigated both experimentally [20][21][22][23][24][25][26][27][28][29] and through DFT studies [30][31][32][33]. There now exists a multitude of graphene growth systems with the ability to produce high quality epitaxial graphene.…”

Section: Introductionmentioning

confidence: 99%

The Diamond (111) Surface Reconstruction and Epitaxial Graphene Interface

Reed,

Bathen,

Ash

et al. 2022

Preprint

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The evolution of the diamond (111) surface as it undergoes reconstruction and subsequent graphene formation is investigated with angle-resolved photoemission spectroscopy, low energy electron diffraction, and complementary density functional theory calculations. The process is examined starting at the C(111)-(2 × 1) surface reconstruction that occurs following detachment of the surface adatoms at 920 °C, and continues through to the liberation of the reconstructed surface atoms into a free-standing monolayer of epitaxial graphene at temperatures above 1000 °C. Our results show that the C( 111)-(2 × 1) surface is metallic as it has electronic states that intersect the Fermi-level. This is in strong agreement with a symmetrically π-bonded chain model and should contribute to resolving the controversies that exist in the literature surrounding the electronic nature of this surface. The graphene formed at higher temperatures exists above a newly formed C( 111)-(2 × 1) surface and appears to have little substrate interaction as the Dirac-point is observed at the Fermi-level. Finally, we demonstrate that it is possible to hydrogen terminate the underlying diamond surface by means of plasma processing without removing the graphene layer, forming a graphene-semiconductor interface. This could have particular relevance for doping the graphene formed on the diamond (111) surface via tuneable substrate interactions as a result of changing the terminating species at the diamond-graphene interface by plasma processing.

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First Principle Study of the Attachment of Graphene onto Different Terminated Diamond (111) Surfaces

Cited by 10 publications

References 32 publications

Mixed sp2–sp3 Nanocarbon Materials: A Status Quo Review

Mixed sp2–sp3 Nanocarbon Materials: A Status Quo Review

Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

The Diamond (111) Surface Reconstruction and Epitaxial Graphene Interface

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