Spatial segregation of substitutional B atoms in graphene patterned by the moiré superlattice on Ir(111)

Cuxart, Marc G.; Perilli, Daniele; Tömekce, Sena; Deyerling, Joel; Haag, Felix; Muntwiler, Matthias; Allegretti, Francesco; Valentin, Cristiana Di; Auwärter, Willi

doi:10.1016/j.carbon.2022.09.087

Cited by 7 publications

(7 citation statements)

References 61 publications

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“…The systems become more stable as the two B atoms separate, and the optimal structure corresponds to the state where they are one across from the other, on opposite sides of the same C 4 B 2 hexagon (Figure 1). We note that substitutional B atom clustering was recently observed for B-doped graphene single layers on the Ir(111) surface [41]. Boron atoms did not prefer direct bonding, that is, the configuration in which they are adjacent to each other in a C 4 H 2 ring.…”

Section: Graphene Doping By Boronmentioning

confidence: 47%

“…C 2023, 9, x FOR PEER REVIEW hexagon (Figure 1). We note that substitutional B atom clustering was recently ob for B-doped graphene single layers on the Ir(111) surface [41]. Boron atoms did not direct bonding, that is, the configuration in which they are adjacent to each other in ring.…”

Section: Graphene Doping By Boronmentioning

confidence: 67%

“…The situation we find is not identical to that described in ref. [41], which also included the geometric deformation of the B-doped graphene sheet caused by its bending towards the Ir(111) surface.…”

Section: Graphene Doping By Boronmentioning

confidence: 99%

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Density Functional Theory Analysis of the Impact of Boron Concentration and Surface Oxidation in Boron-Doped Graphene for Sodium and Aluminum Storage

Ritopečki,

Skorodumova,

Dobrota

et al. 2023

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Graphene is thought to be a promising material for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how the boron doping of graphene can alter its reactivity, electrical conductivity and potential application for sodium and aluminum storage, with an emphasis on novel metal-ion batteries. Using Density Functional Theory calculations, we investigate both the influence of boron concentration and the oxidation of the material on the mentioned properties. It is demonstrated that the presence of boron in graphene increases its reactivity towards atomic hydrogen and oxygen-containing species; in other words, it makes B-doped graphene more prone to oxidation. Additionally, the presence of these surface functional groups significantly alters the type and strength of the interaction of Na and Al with the given materials. Boron-doping and the oxidation of graphene is found to increase the Na storage capacity of graphene by a factor of up to four, and the calculated sodiation potentials indicate the possibility of using these materials as electrode materials in high-voltage Na-ion batteries.

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Section: Graphene Doping By Boronmentioning

confidence: 47%

Section: Graphene Doping By Boronmentioning

confidence: 67%

See 1 more Smart Citation

Density Functional Theory Analysis of the Impact of Boron Concentration and Surface Oxidation in Boron-Doped Graphene for Sodium and Aluminum Storage

Ritopečki,

Skorodumova,

Dobrota

et al. 2023

View full text Add to dashboard Cite

show abstract

“…In particular, even for a light element hydrogen (H) or boron (B) atom chemisorbed or doped on pristine/defect graphene, the convincing atomic scale spin polarized states have still not been distinctly identified either. [41][42][43][44][45][46][47][48][49][50] Great advancement has been made in experiments; recently, atomic scale spin polarization has been well observed and identified in both H and B atoms chemisorbed on pristine graphene. 51,52 In both magnetic systems, characteristic splits of resonance peaks were clearly substantiated in the vicinity of the Fermi level, giving rise to sizable 1.0m B and higher 3.0m B for H and B atoms, respectively.…”

Section: Introductionmentioning

confidence: 99%

Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs

Chen,

Wang,

Xiong

et al. 2024

Phys. Chem. Chem. Phys.

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“…Among these typically investigated magnetic systems, however, the true and convincing atomic scale local spin-polarization was not yet observed. Especially for hydrogen or boron atoms chemisorbed on or doped pristine/defect graphene, atomic scale localized magnetic states were still not identified remarkably [40][41][42][43][44][45][46][47][48][49]. Until recently, a sizable atomic scale local spin-polarization (1 µB) was observed and identified distinctly in single hydrogen atom chemisorbed on pristine graphene [50].…”

Section: Introductionmentioning

confidence: 99%

Localized magnetic moment induced by boron adatoms chemisorbed on graphene

Wang

Cui

et al. 2023

J. Phys.: Condens. Matter

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Inducing local spin-polarization in pristine graphene is highly desirable and recent experiment shows that boron adatom chemical attachment to graphene exhibits local high spin state. Using hybrid exchange-correlation functional, we show that boron (B) monomer chemisorbed on the bridge site of graphene is energically favorable, and indeed induces a weak local spin-polarization ~0.56 μB. The localized magnetic moment can be attributed to the charge transfer from boron atom to graphene, resulting in local spin charge dominantly surrounding to the adsorbed B and neighboring carbon (C) atoms. We also surprisingly find that boron dimer can even much more stable upright anchor the same site of graphene, giving rise to sizable spin magnetic moment 2.00 μB. Although the apparent spin state remains mainly contributed by B p and C p orbitals as the case of boron monomer, the delicate and substantial charge transfer of the intra-dimer plays a fundamental role in producing such sizable local spin-polarization. We employed various van der Waals corrections to check and confirm the validity of appeared local spin-polarization. In terms of the almost identical simulated scanning tunneling microscope between boron monomer and dimer, we might tend to support the fact that boron dimer can also be chemisorbed on graphene with much larger and stable localized spin magnetic moment.

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Spatial segregation of substitutional B atoms in graphene patterned by the moiré superlattice on Ir(111)

Cited by 7 publications

References 61 publications

Density Functional Theory Analysis of the Impact of Boron Concentration and Surface Oxidation in Boron-Doped Graphene for Sodium and Aluminum Storage

Density Functional Theory Analysis of the Impact of Boron Concentration and Surface Oxidation in Boron-Doped Graphene for Sodium and Aluminum Storage

Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs

Localized magnetic moment induced by boron adatoms chemisorbed on graphene

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