Search results for "electronic propertie"
showing 10 items of 99 documents
First donor stabilized-phosphenium rhodium complexes
2008
Abstract The coordination properties of a donor stabilized-phosphenium adduct have been examined in rhodium chemistry. The preparation as well as the characterization of the first examples of donor stabilized-phosphenium rhodium(I) complexes is reported in this paper. Indeed, mono- and di-cationic rhodium complexes were obtained in quantitative yield by the direct addition of this imidazolium P(III)-ligand to [RhCl(1,5-COD)] 2 in CH 2 Cl 2 solution with a 1:1 P/Rh ratio under argon and 2:1 P/Rh ratio under CO atmosphere, respectively. Crystal structure of the bis-cationic donor stabilized-phosphenium rhodium(I) complex has been obtained from an acetone/pentane mixture. Its molecular structu…
Optical contrast of 2D InSe on SiO2/Si and transparent substrates using bandpass filters
2017
The particular optical and electronic properties recently reported for 2D InSe depict this 2D material as being very versatile for future electronic and optoelectronic devices with tunable and optimized functionalities. For its fundamental study and the development of practical applications, rapid and accurate identification methods of atomically thin InSe are essential. Here, we demonstrate an enhancement of the optical contrast between InSe nanosheets and the underlying SiO2/Si substrate by illuminating with a 40 nm wide bandpass filter centered at 500 nm. Moreover, we study the optical contrast of 2D InSe on transparent substrates. Our results suggest that a good optical contrast is achi…
Stability of FeVO4-II under Pressure: A First-Principles Study
2022
In this work, we report first-principles calculations to study FeVO4 in the CrVO4 -type (phase II) structure under pressure. Total-energy calculations were performed in order to analyze the structural parameters, the electronic, elastic, mechanical, and vibrational properties of FeVO4 -II up to 9.6 GPa for the first time. We found a good agreement in the structural parameters with the experimental results available in the literature. The electronic structure analysis was complemented with results obtained from the Laplacian of the charge density at the bond critical points within the Quantum Theory of Atoms in Molecules methodology. Our findings from the elastic, mechanic, and vibrational p…
Stabilization of polyiodide networks with Cu(ii) complexes of small methylated polyazacyclophanes: shifting directional control from H-bonds to I⋯I i…
2020
Ordered polyiodide networks have recently gathered considerable attention as electronic materials, a topic historically dominated by metals. Could we incorporate metal cations into polyiodide frameworks in a controlled manner to simultaneously boost electronic properties and robustness of these materials? Herein we present a first principles study featuring three analogous polyazacyclophanes (L, L-Me, L-Me3), differing only in the extent of N-methylation. We demonstrate (potentiometry, ITC) how they all form the same CuL2+ (L = L, L-Me, L-Me3) complex as prevalent species in solution, so that a level playing field exists where only N-methylation distinguishes them. Then we use them as count…
Modulated Crystal Structure and Electronic Properties of Semiconductor Cu47Si91P144
2000
Crystals of the copper silicon phosphide were synthesized by the iodine gas transport technique. The x-ray single crystal methods revealed a big superstructure with the lattice parameters a = b = 44.510 and c = 20.772 A and a basic tetragonal substructure with a = 3.7092 and c = 5.1930 A. Analysis of the intensities showed that the superstructure has a 1/2,1/2,1/2 tetragonal substructure with a = 22.255 and c = 10.386 A. This 1/2,1/2,1/2 substructure (Cu47Si91P144) and the basic tetragonal structure (Cu0.71Si1.29P2) were solved by the direct methods and refined in the I4m2 space group. The phosphide is a semiconductor with a small energy gap of 0.0269(1) eV. The electrical properties are co…
Pressure-dependent modifications in the optical and electronic properties of Fe(IO3)3: the role of Fe 3d and I 5p lone–pair electrons
2021
We have determined by means of optical-absorption experiments that Fe(IO3)3 is an indirect band-gap material with a band-gap energy of 2.1 eV. This makes this compound the iodate with the smallest band gap. We also found that under compression the band-gap energy has an unusual non-linear pressure dependence, which is followed by an abrupt and discontinuous decrease of the band gap at 24 GPa. The observed behavior is explained by means of density-functional calculations, which show that the behavior of the band gap is governed by the combined influence of Fe 4d and I 5p lone pair electrons. In addition, the abrupt decrease of the band-gap energy at 24 GPa is a consequence of a first-order s…
Adduct formed by chromium trioxide and zwitterionic quinolinic acid
2010
Abstract Chromium trioxide forms an adduct with zwitterionic quinolinic acid. The structure of the product was found to be (quinolinium-3-carboxylato-O)trioxidochromium(VI), determined by single-crystal X-ray diffraction methods. To evaluate the bonding properties of the compound, its structure was optimized at the B3LYP/6-311G* level of theory. The electronic characteristics were investigated by topological methods applied to the total charge density in various model compounds including the title compound, title compound with a HF molecule presenting a hydrogen bonding and anionic moiety. Calculated aromaticity indices indicate that the quinolinic rings tend to conserve their degree of aro…
Structure and Electronic Properties of an Expanded Terpyridine Complex of Nickel(II) [Ni(ddpd)2](BF4)2
2018
Predictive First-Principles Modeling of a Photosynthetic Antenna Protein: The Fenna–Matthews–Olson Complex
2020
High efficiency of light harvesting in photosynthetic pigment–protein complexes is governed by evolutionary-perfected protein-assisted tuning of individual pigment properties and interpigment interactions. Due to the large number of spectrally overlapping pigments in a typical photosynthetic complex, experimental methods often fail to unambiguously identify individual chromophore properties. Here, we report a first-principles-based modeling protocol capable of predicting properties of pigments in protein environment to a high precision. The technique was applied to successfully uncover electronic properties of the Fenna–Matthews–Olson (FMO) pigment–protein complex. Each of the three subunit…
The Amorphous Semiconductor Schottky Barrier Approach to Study the Electronic Properties of Anodic Films on Ti
2017
A detailed study of the electronic properties of thin (>20 nm) anodic TiO2 potentiostatically grown on titanium in two different solutions is presented. The results show that the nature of the anodizing solution affects the electronic properties of the anodic film and, more specifically, the density of electronic states (DOS) distribution. Different DOS were derived from the experimental data analyzed according to the theory of amorphous semiconductor (a-SC) Schottky barrier. It is shown that the usual non-linear and frequency dependent Mott-Schottky plots are in agreement with expected theoretical behavior of a-SC Schottky barrier.