Recent advances in hybrid graphene‐BN planar structures

Kan, Min; Li, Yawei; Sun, Qiang

doi:10.1002/wcms.1237

Cited by 25 publications

(11 citation statements)

References 73 publications

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“…The planar heterostructure created by graphene domain doping into h‐BN or vice versa can induce many new properties by changing the electronic structure of the host material . The doping of graphene domain into h‐BN can decrease the optical bandgaps of h‐BN from 5.69 to 3.85 eV .…”

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confidence: 99%

Doping Nanoscale Graphene Domains Improves Magnetism in Hexagonal Boron Nitride

Fan

Yuan

et al. 2019

Advanced Materials

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Carbon doping can induce unique and interesting physical properties in hexagonal boron nitride (h‐BN). Typically, isolated carbon atoms are doped into h‐BN. Herein, however, the insertion of nanometer‐scale graphene quantum dots (GQDs) is demonstrated as whole units into h‐BN sheets to form h‐CBN. The h‐CBN is prepared by using GQDs as seed nucleations for the epitaxial growth of h‐BN along the edges of GQDs without the assistance of metal catalysts. The resulting h‐CBN sheets possess a uniform distrubution of GQDs in plane and a high porosity macroscopically. The h‐CBN tends to form in small triangular sheets which suggests an enhanced crystallinity compared to the h‐BN synthesized under the same conditions without GQDs. An enhanced ferromagnetism in the h‐CBN emerges due to the spin polarization and charge asymmetry resulting from the high density of CN and CB bonds at the boundary between the GQDs and the h‐BN domains. The saturation magnetic moment of h‐CBN reaches 0.033 emu g−1 at 300 K, which is three times that of as‐prepared single carbon‐doped h‐BN.

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confidence: 99%

Doping Nanoscale Graphene Domains Improves Magnetism in Hexagonal Boron Nitride

Fan

Yuan

et al. 2019

Advanced Materials

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“…C 6-2n H 6 BN ðÞ n (n ¼ 1, 2, 3) turned out to reproduce correctly the stability of all possible isomers for a given n value (3,11,3 for n ¼ 1, 2, 3), which is of importance for applications in graphene chemistry where the CC ðÞ n ! BN ðÞ n substitution is a topic that has received great interest in recent years [68].…”

Section: Density Functional Theorymentioning

confidence: 99%

New Insights and Horizons from the Linear Response Function in Conceptual DFT

Stuyver

Proft

Fias

et al. 2019

Density Functional Theory

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An overview is given of our recent work on the linear response function (LRF) χ r; r 0 ðÞ and its congener, the softness kernel s r; r 0 ðÞ , the second functional derivatives of the energy E and the grand potential Ω with respect to the external potential at constant N and μ, respectively. In a first section on new insights into the LRF in the context of conceptual DFT, the mathematical and physical properties of these kernels are scrutinized through the concavity of the E ¼ EN; v ½ and Ω ¼ Ω μ; v ÂÃ functionals in v r ðÞresulting, for example, in the negative semidefiniteness of χ. As an example of the analogy between the CDFT functionals and thermodynamic state functions, the analogy between the stability conditions of the macroscopic Gibbs free energy function and the concavity conditions for Ω is established, yielding a relationship between the global and local softness and the softness kernel. The role of LRF and especially the softness kernel in Kohn's nearsightedness of electronic matter (NEM) principle is highlighted. The first numerical results on the softness kernel for molecules are reported and scrutinized for their nearsightedness, reconciling the physicists' NEM view and the chemists' transferability paradigm. The extension of LRF in the context of spin polarized conceptual DFT is presented. Finally, two sections are devoted to 'new horizons' for the LRF. The role of LRF in (evaluating) alchemical derivatives is stressed, the latter playing a promising role in exploring the chemical compound space. Examples for the transmutation of N 2 and the CC ! BN substitution pattern in 2D and 3D carbocyclic systems illustrate the computational efficiency of the use of alchemical derivatives in exploring nearest neighbours in the chemical compound space. As a second perspective, the role of LRF in evaluating and interpreting molecular conductivity is described. Returning to its forerunner, Coulson's atom-atom polarizability, it is shown how in conjugated π systems (and within certain approximations) a remarkable integralintegrand relationship between the atom-atom polarizability and the transmission probability between the atoms/contacts exists, leading to similar trends in both properties. A simple selection rule for transmission probability in alternating hydrocarbons is derived based on the sign of the atom-atom polarizability.

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“…The results of Wang et al [18] demonstrate that the amount of hydrophilicity is important. Highly coated nanosheets do not enter the bilayer and prefer to adhere to the polar head groups,w hereas nanosheets with no coating prefer to reside in the centero ft he bilayer.I ti sp ossible that the barrier to entry experienced by the BNNSsm ay be reduced by functionalization( such as decoration with hydrogen or fluoride [34] )o r the design of ah ybrid graphene-BN nanosheet [35] to afford ab etter mix of hydrophobic/hydrophilic surfaces [36] . Furthermore, we predict that the mechanism of the translocation of hydrophilic BNNS throught he hydrophobic core of al ipid membrane will depend on the surface area of the BNNS.…”

Section: à2mentioning

confidence: 99%

Interaction of Boron Nitride Nanosheets with Model Cell Membranes

Hilder

Gaston

2016

ChemPhysChem

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Boron nitride nanomaterials have attracted attention for biomedical applications, due to their improved biocompatibility when compared with carbon nanomaterials. Recently, graphene and graphene oxide nanosheets have been shown, both experimentally and computationally, to destructively extract phospholipids from Escherichia coli. Boron nitride nanosheets (BNNSs) have exciting potential biological and environmental applications, for example the ability to remove oil from water. These applications are likely to increase the exposure of prokaryotes and eukaryotes to BNNSs. Yet, despite their promise, the interaction between BNNSs and cell membranes has not yet been investigated. Here, all-atom molecular dynamics simulations were used to demonstrate that BNNSs are spontaneously attracted to the polar headgroups of the lipid bilayer. The BNNSs do not passively cross the lipid bilayer, most likely due to the large forces experienced by the BNNSs. This study provides insight into the interaction of BNNSs with cell membranes and may aid our understanding of their improved biocompatibility.

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Recent advances in hybrid graphene‐BN planar structures

Cited by 25 publications

References 73 publications

Doping Nanoscale Graphene Domains Improves Magnetism in Hexagonal Boron Nitride

Doping Nanoscale Graphene Domains Improves Magnetism in Hexagonal Boron Nitride

New Insights and Horizons from the Linear Response Function in Conceptual DFT

Interaction of Boron Nitride Nanosheets with Model Cell Membranes

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