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Data From: Stability, Electronic, And Optical Properties Of Two-Dimensional Phosphoborane, Alexander I. Boldyrev, Nikolay Tkachenko
Data From: Stability, Electronic, And Optical Properties Of Two-Dimensional Phosphoborane, Alexander I. Boldyrev, Nikolay Tkachenko
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The structure and properties of two-dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations. The calculated phonon spectrum and band structure point to dynamic stability and allowed characterization of the predicted two-dimensional material as a direct-gap semiconductor with a band gap of ~1.5 eV. The calculation of the optical properties showed that the two-dimensional material has a relatively small absorptivity coefficient. The parameters of the mechanical properties characterize the two-dimensional phosphoborane as a relatively soft material, similar to the monolayer of MoS2. Assessment of thermal stability by the method of molecular dynamics indicates sufficient stability of the predicted …
Data From: All-Metal Σ-Antiaromaticity In Dimeric Cluster Anion {[Cuge9mes]2}4−, Alexander I. Boldyrev, Nikolay Tkachenko
Data From: All-Metal Σ-Antiaromaticity In Dimeric Cluster Anion {[Cuge9mes]2}4−, Alexander I. Boldyrev, Nikolay Tkachenko
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In this work, we report a dimeric cluster anion, {[CuGe9Mes]2}4−, which was isolated as the [K(2,2,2-crypt)]+ salt and characterized by using single-crystal X-ray diffraction and ESI mass spectroscopy. The title cluster represents the first locally σ-antiaromatic compound in the solid state, as well as the first heteroatomic antiaromatic compound.
Data From: Structure And Bonding In [Sb@In8sb12]3− And [Sb@In8sb12]5−, Alexander I. Boldyrev, Nikolay Tkachenko
Data From: Structure And Bonding In [Sb@In8sb12]3− And [Sb@In8sb12]5−, Alexander I. Boldyrev, Nikolay Tkachenko
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We report the characterization of the compound [K([2.2.2]crypt)]4[In8Sb13], which proves to contain a 1:1 mixture of [Sb@In8Sb12]3− and [Sb@In8Sb12]5−. The tri-anion displays perfect Th symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In3+ centers in a cube. The gas-phase potential energy surface of the penta-anion has eight equivalent minima where the extra pair of electrons is localized on one In+ center, and these minima are linked by low-lying transition states where the electron pair is delocalized over two adjacent centers. The best fit to the electron density is obtained from a model where the structure …
Multifunctional Conductive Paths Obtained By Laser Processing Of Non-Conductive Carbon Nanotube/Polypropylene Composites, Federico Cesano, Mohammed Jasim Uddin, Alessandro Damin, Domenica Scarano
Multifunctional Conductive Paths Obtained By Laser Processing Of Non-Conductive Carbon Nanotube/Polypropylene Composites, Federico Cesano, Mohammed Jasim Uddin, Alessandro Damin, Domenica Scarano
Chemistry Faculty Publications and Presentations
Functional materials are promising candidates for application in structural health monitoring/self-healing composites, wearable systems (smart textiles), robotics, and next-generation electronics. Any improvement in these topics would be of great relevance to industry, environment, and global needs for energy sustainability. Taking into consideration all these aspects, low-cost fabrication of electrical functionalities on the outer surface of carbon-nanotube/polypropylene composites is presented in this paper. Electrical-responsive regions and conductive tracks, made of an accumulation layer of carbon nanotubes without the use of metals, have been obtained by the laser irradiation process, leading to confined polymer melting/vaporization with consequent local increase of the nanotube …