Based upon extensive density functional theory and wave function theory investigations, we predict the existence of the perfectly planar concentric π-aromatic D(3h) B(18)H(3)(-)(6), D(2h) B(18)H(4)(8), C(2v) B(18)H(5)(+)(10), and D(6h) B(18)H(6)(2+)(12) which are the smallest boron hydride clusters composed of a hybrid of the triangular and hexagonal motifs with a hexagonal hole at the center. These partially hydrogenated B(18) clusters, tentatively referred to as borannulenes in this work, prove to possess [10]annulene character with 10 delocalized π-electrons. Detailed adaptive natural density partitioning (AdNDP) analyses unravel the bonding patterns of the π plus σ doubly aromatic D(3h) B(18)H(3)(-)(6) and C(2v) B(18)H(5)(+)(10) and the π aromatic and σ antiaromatic D(2h) B(18)H(4)(8) and D(6h) B(18)H(6)(2+)(12). Borannulenes prove to possess negative nucleus-independent chemical shifts (NICS(zz)) comparable with that of [10]annulene and huge negative anisotropies of the magnetic susceptibility (AMS) much bigger than the latter. The slightly non-planar C(s) B(18)H(3)(-)(15) (which is essentially the same as D(3h) B(18)H(3)(-)) with a high first vertical detachment energy of 3.71 eV and the perfectly planar D(2h) B(18)H(4) neutral with a huge first excitation energy of 1.89 eV are predicted to be the most possible borannulenes to be targeted in future experiments.
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http://dx.doi.org/10.1039/c1cp21927h | DOI Listing |
Nat Commun
November 2024
Shenzhen Institute of Advanced Electronic Materials, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, China.
Film-thermoelectric cooling devices are expected to provide a promising active thermal management solution with the continues increase of the power density of integrated circuit chips and other electronic devices. However, because the microstructure-related performance of thermoelectric films has not been perfectly matched with the device configuration, the potential of planar devices on chip heat dissipation has still not been fully exploited. Here, by liquid Te assistant growth method, highly (00 l) orientated BiTe-based films which is comparable to single crystals are obtained in polycrystal films in this work.
View Article and Find Full Text PDFACS Sens
November 2024
Institute of Deep-sea Science and Engineering, Chinese Academy of Sciences, Sanya 572000, China.
Recently, rigid sensors have been commonly applied to online monitoring of the core curing processes of composite materials to prevent both overcuring and under-curing. However, conventional rigid sensors are prone to causing cracks and bubbles in composite materials during the curing process, thereby affecting both the mechanical performance and the overall reliability of the materials. Herein, stretchable interdigital dielectric sensors with flexible substrates and electrodes are designed to conform to complex 3D surfaces, thus enabling embedded nondestructive monitoring of composite curing processes.
View Article and Find Full Text PDFSensors (Basel)
September 2024
Department of Electronic and Electrical Engineering, University of Manchester, Manchester M13 9PL, UK.
Differential coils are frequently implemented in inductive sensing systems. They can be considered as a single coil that is made up of two or more subcoils, wound in series opposition. They can be used on the transmit or receive side of measurement systems, and, if designed correctly, ensure no coupling between coils under background conditions.
View Article and Find Full Text PDFJ Chem Phys
August 2024
Department of Chemistry, Xinzhou Normal University, Xinzhou 034000, China.
Based upon global-minimum searches and first-principles electronic structural calculations, we present the perfectly planar B6O50/-/2- (1-3) systems. Notably, the C2v B6O50/- (1-2) clusters mark a groundbreaking advancement as the first boron oxide clusters to feature a five-membered ring. Both structures exhibit remarkable similarity, each characterized by a central B3O2 ring surrounded by three terminal BO groups.
View Article and Find Full Text PDFMagn Reson Med Sci
July 2024
Department of Diagnostic Radiology, Tokai University School of Medicine, Isehara, Kanagawa, Japan.
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