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Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings have been studied by means of first principles calculations based on the generalized-gradient approximation of the density functional theory. Moreover, a semiempirical tight-binding model has been appropriately calibrated for transport calculation...
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Citations
... In contrast to its carbon neighbor in the periodic table, there are very limited models for predicting the structures of boron-based molecular systems. Boron hydrides, for instance, are characterized using electron counting-based rules [11][12][13][14][15][16][17][18]. ...
Here, it is shown that the M3B12 (M = Cu-Au) clusters’ global minima consist of an elongated planar B12 fragment connected by an in-plane linear M3 fragment. This result is striking since this B12 planar structure is not favored in the bare cluster, nor when one or two metals are added. The minimum energy structures were revealed by screening the potential energy surface using genetic algorithms and density functional theory calculations. Chemical bonding analysis shows that the strong electrostatic interactions with the metal compensate for the high energy spent in the M3 and B12 fragment distortion. Furthermore, metals participate in the delocalized π-bonds, which infers an aromatic character to these species.
... Later on, Szwacki et al. 7 proposed a benzene-like structure B 12 H 6 called borozene, while Sahu and Shukla 8 investigated the aromaticity of borozene, and computed its electronic properties and optical absorption spectrum, along with the static polarizability. Forte et al. 9 predicted larger aromatic compounds composed of up to 26 borozene molecules in analogy to the case of polycyclic aromatic hydrocarbons such as coronene and coronene 19, for which the basic building block is benzene. To make the analogy complete, they also reported that the dangling bonds of these boron clusters are saturated by hydrogen atoms. ...
... Later on, Szwacki et al. 7 proposed a benzene-like structure B 12 H 6 called borozene, while Sahu and Shukla 8 investigated the aromaticity of borozene, and computed its electronic properties and optical absorption spectrum, along with the static polarizability. Forte et al. 9 predicted larger aromatic compounds composed of up to 26 borozene molecules in analogy to the case of polycyclic aromatic hydrocarbons such as coronene and coronene 19, for which the basic building block is benzene. To make the analogy complete, they also reported that the dangling bonds of these boron clusters are saturated by hydrogen atoms. ...
In this work, we present a large-scale electron-correlated study of various conformers of B$_{12}$H$_{12}$ and B$_{12}$H$_{6}$ clusters, with the motivation to investigate the reasons behind high stability of di-anion icosahedron ($I_{h}$) and cage-like B$_{12}$H$_{6}$ geometries. To capture the correct picture of their stability, we optimized all the structures, considered in this work, by employing the coupled-cluster singles-doubles (CCSD) approach, and cc-pVDZ basis set. Furthermore, we also performed vibrational frequency analysis of the isomers of these clusters, using the same level of theory to ensure the stability of the structures. For all the stable geometries obtained from the vibrational frequency analysis, we also computed their optical absorption spectra using the TDDFT approach, at the the B3LYP/6-31G{*} level of theory. Our calculated absorption spectra could be probed in future experiments on these clusters.
... Boron is the only semiconductor element in Group IIIA, the fifth element in the periodic table of the elements, adjacent to and with valence orbitals similar to carbon. [31] These similarities imply that borophene, the lighted 2D metal, may have interesting characteristics similar to those of graphene. [32,33] The special electronic structure, the complex bonding mechanism, and the close correlation with carbon elements indicate that borophene will have excellent properties mirroring those of graphene, and even surpass graphene as a new supermaterial. ...
Neighboring carbon and sandwiched between non‐metals and metals in the periodic table of the elements, boron is one of the most chemically and physically versatile elements, and can be manipulated to form dimensionally low planar structures (borophene) with intriguing properties. Herein, the theoretical research and experimental developments in the synthesis of borophene, as well as its excellent properties and application in many fields, are reviewed. The decade‐long effort toward understanding the size‐dependent structures of boron clusters and the theory‐directed synthesis of borophene, including bottom‐up approaches based on different foundations, as well as up‐down approaches with different exfoliation modes, and the key factors influencing the synthetic effects, are comprehensively summarized. Owing to its excellent chemical, electronic, mechanical, and thermal properties, borophene has shown great promise in supercapacitor, battery, hydrogen‐storage, and biomedical applications. Furthermore, borophene nanoplatforms used in various biomedical applications, such as bioimaging, drug delivery, and photonic therapy, are highlighted. Finally, research progress, challenges, and perspectives for the future development of borophene in large‐scale production and other prospective applications are discussed.
... Quasi-planar and 3D boron clusters with the number of hydrogen atoms smaller than the number of boron atoms have been studied both theoretically [5][6][7][8][9][10][11] and experimentally [12][13][14]. Ohishi et al. [12] reported the formation of B 12 H n + (n = 0 to 12) cationic clusters through ion-molecule reactions of the decaborane ions (B 10 H n + , n = 6 to 14) with diborane molecules (B 2 H 6 ) in an external quadrupole static attraction ion trap. ...
Using density functional theory and quantum Monte Carlo calculations, we show that B12Hn
and B12Fn
(n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B12F6 cluster is more stable than the three-dimensional counterpart. These results open up the possibility of designing larger boron-based nanostructures starting from quasi-planar or fully planar building blocks.
Herein, a borophene/zinc oxide (BZ) nanocomposite is synthesized through a straightforward one‐step solvothermal process, avoiding the need for any rigorous reducing agent. The BZ nanocomposites are introduced into semi‐interpenetrating polymer networks to form hydrogels via in situ UV triggered free radical gelation during three‐dimensional (3D) microextrusion printing. The hydrogels exhibit mechanical robustness, high compressibility, pH sensitivity, and microporosity. The diffusion behavior of the hydrogel shows a combination of swelling and molecular chain relaxation based on its water uptake kinetics. Hydrogels are tested in rigorous pH environments over multiple cycles to ensure structural integrity. The rheological assessment of the hydrogels proves their high elasticity. The uniaxial mechanical properties support its mechanical toughness and zero permanent set resulting elastomeric soft matrix. The cyclic compression test up to 100 cycles has negligible data deviations in calculating compression moduli (≈24 kPa). The hydrogels are non‐toxic and found to be effective bactericidal materials for both Gram‐positive and Gram‐negative bacteria. The hydrogel demonstrates pH‐responsive time‐dependent payload release behavior, suggesting its potential as a soft matrix drug carrier in biomedical research. To the best of the authors knowledge, this is the first report of BZ‐based soft biomaterial with antibacterial properties serving as an excellent controlled drug delivery device.
Borophene is an allotropic form of boron that exists in different dimensional forms from zero-dimensional (0D) to three-dimensional (3D) with excellent properties including high tensile strength, thermal and electrical conductivity, high capacitance, metallic nature, etc. Due to these outstanding properties, borophene is mainly used in a range of applications in the fields of thin-layer electronics, optoelectronics, capacitors, and biosensors. In the present scenario, borophene is attracting attention in materials science as a wonder material for the development of a variety of applications, such as sensor development, electricity storage devices, green energy development, etc. This review presents a summary of the different synthesis methods of borophene nanomaterials and describes their potential applications in biosensing. At the end, we discuss the future prospects and conclusions regarding the different synthesis methods of borophene nanomaterials for biosensing applications in materials science.
A low‐lying structure is revealed for the CuB12⁻ cluster, which is bowl‐shaped. It consists of a triangular CuB2 base and a B10 rim. Molecular dynamics simulations indicates its structural robustness; at an elevated temperature (600 K), the base rotates reversibly within the B10 perimeter. Chemical bonding analysis detects 2σ‐ and 3π‐delocalized bonds, suggesting double aromaticity. This is also confirmed by two diatropic and concentric ring currents under an external magnetic field.
Borophene, a crystalline allotrope of monolayer boron, with a combination of triangular lattice and hexagonal holes, has stimulated wide interest in 2-dimensional materials and their applications. Although their properties are theoretically confirmed, they are yet to be explored and confirmed experimentally. In this review article, we present advancements in research on borophene, its synthesis, and unique properties, including its advantages for various applications with theoretical predictions. The uniqueness of borophene over graphene and other 2-dimensional (2D) materials is also highlighted along with their various structural stabilities. The strategy for its theoretical simulations, leading to the experimental synthesis, could also be helpful for the exploration of many newer 2D materials.
