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Inorg Chem ; 61(18): 6773-6784, 2022 May 09.
Artigo em Inglês | MEDLINE | ID: mdl-35476453


We proposed an efficient method toward the synthesis of higher tungsten boride WB5-x in the vacuumless direct current atmospheric arc discharge plasma. The crystal structure of the synthesized samples of boron-rich tungsten boride was determined using computational techniques, showing a two-phase system. The ab initio calculations of the energies of various structures with similar X-ray diffraction (XRD) patterns allowed us to determine the composition of the formed higher tungsten boride. We determined the optimal parameters of synthesis to obtain samples with 61.5% WB5-x by volume. The transmission electron microscopy measurements showed that 90% of the particles have sizes of up to 100 nm, whereas the rest of them may have sizes from 125 to 225 nm. Our study shows the possibility of using the proposed vacuumless method as an efficient and inexpensive way to synthesize superhard WB5-x without employing resource-consuming vacuum techniques.

Nat Commun ; 12(1): 2542, 2021 May 05.
Artigo em Inglês | MEDLINE | ID: mdl-33953174


Lateral heterojunctions of atomically precise graphene nanoribbons (GNRs) hold promise for applications in nanotechnology, yet their charge transport and most of the spectroscopic properties have not been investigated. Here, we synthesize a monolayer of multiple aligned heterojunctions consisting of quasi-metallic and wide-bandgap GNRs, and report characterization by scanning tunneling microscopy, angle-resolved photoemission, Raman spectroscopy, and charge transport. Comprehensive transport measurements as a function of bias and gate voltages, channel length, and temperature reveal that charge transport is dictated by tunneling through the potential barriers formed by wide-bandgap GNR segments. The current-voltage characteristics are in agreement with calculations of tunneling conductance through asymmetric barriers. We fabricate a GNR heterojunctions based sensor and demonstrate greatly improved sensitivity to adsorbates compared to graphene based sensors. This is achieved via modulation of the GNR heterojunction tunneling barriers by adsorbates.

Adv Sci (Weinh) ; 7(16): 2000775, 2020 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-32832351


The recent theoretical prediction of a new compound, WB5, has spurred the interest in tungsten borides and their possible implementation in industry. In this research, the experimental synthesis and structural description of a boron-rich tungsten boride and measurements of its mechanical properties are performed. The ab initio calculations of the structural energies corresponding to different local structures make it possible to formulate the rules determining the likely local motifs in the disordered versions of the WB5 structure, all of which involve boron deficit. The generated disordered WB4.18 and WB4.86 models both perfectly match the experimental data, but the former is the most energetically preferable. The precise crystal structure, elastic constants, hardness, and fracture toughness of this phase are calculated, and these results agree with the experimental findings. Because of the compositional and structural similarity with predicted WB5, this phase is denoted as WB5- x . Previously incorrectly referred to as "WB4," it is distinct from earlier theoretically suggested WB4, a phase with a different crystal structure that has not yet been synthesized and is predicted to be thermodynamically stable at pressures above 1 GPa. Mild synthesis conditions (enabling a scalable synthesis) and excellent mechanical properties make WB5- x a very promising material for drilling technology.

J Phys Chem Lett ; 11(7): 2393-2401, 2020 Apr 02.
Artigo em Inglês | MEDLINE | ID: mdl-32125852


Molybdenum borides were studied theoretically using first-principles calculations, parameterized lattice model, and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B phases, attaining close agreement with experiment. Following our developed lattice model, we describe in detail the crystal structure of boron-rich MoBx phases with 3 ≤ x ≤ 9 as the hexagonal P63/mmc-MoB3 structure with Mo atoms partially replaced by triangular boron units. The most energetically stable arrangement of these B3 units corresponds to their uniform distribution in the bulk, which leads to the formation of a disordered nonstoichiometric phase, with ordering arising at compositions close to x = 5 because of a strong repulsive interaction between neighboring B3 units. The most energetically favorable structures of MoBx correspond to the compositions 4 ≲ x ≤ 5, with MoB5 being the boron-richest stable phase. The estimated hardness of MoB5 is 37-39 GPa, suggesting that the boron-rich phases are potentially superhard.