Like siloles, benzosiloles have low lying LUMOs due to σ*-π* conjugation between Si and the butadiene moiety but are more amenable for structural tuning. In total, 27 benzosiloles, 12 of them already synthesized and another 15 newly reported here, have been investigated using DFT and TDDFT calculations with an aim to check their suitability for optoelectronic applications. Our results show that...

Semi-local functionals commonly used in density functional theory (DFT) studies of solids usually fail to reproduce localized states such as trapped holes, polarons, excitons, and solitons. This failure is ascribed to self-interaction which creates a Coulomb barrier to localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact excha...

First principles periodic calculations based on the density functional theory within the localized atomic orbital approach (DFT-LCAO) using the hybrid exchange–correlation potential PBE0 have been performed in order to simulate the structural and electronic properties of both stoichiometric and nonstoichiometric [001]-oriented four-faceted SrTiO3 (STO) nanowires (NW) of cubic structure. Their d...

It remains a challenge to understand the unconventional mechanisms that cause high-T(C) superconductivity in cuprate superconductors, high-T(C) multiferroicity in CuO, or low-dimensional magnetism in the spin-Peierls transition compounds such as CuGeO(3). A common feature of all these copper oxide compounds (containing Cu(2+) ions) is the presence of large magnetic superexchange interactions J....

A new Zn(II) complex of 4-acetylbenzoic acid, namely [ZnL2(H2O)2] (1) (HL = acid) has been synthesized in water-ethanol (v:v 1:2) solution using zinc acetate dihydrate, and NaOH as reactants. The structure characterized by IR X-ray single-crystal diffraction. diffraction analysis reveals that the ion is six-coordinated a distorted octahedral coordination geometry with four carboxylic O atoms fr...

ASSESSMENT OF THE ELECTRONIC STRUCTURE MONOCLINIC PHASE NIOBIUM OXIDE BASED ON USE DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures monoclinic structur...

There is a compelling reason to design cost-effective sensors detect and measure harmful molecules such as dichlorosilane (H 2 SiCl ) in the air. In this work, density functional theory (DFT) has been used study nature of intermolecular interactions between H gas molecule with single-walled pristine, Al-doped, Ga-doped boron nitride nanotubes (BNNT, BNAlNT, BNGaNT, respectively) investigate the...

We present a comparative study (using PBE, PBE0, and HSE functionals) of electronic atomic structure, magnetism, phonon dispersion relations α-Cu2P2O7. Four possible magnetic configurations are considered, FM, AFM-1, AFM-2, AFM-3. The calculations reveal that α-Cu2P2O7 is mechanically thermodynamically stable. elastic moduli indicate weak resistance the compound to volume shear deformations. st...

The so-called FeFe hydrogenases catalyze H2 production and oxidation at a dinuclear inorganic active site. Some of them can be natively purified in an overoxidized, O2-resistant “Hinact” state, recently identified by Rodríguez-Maciá et al. as the product reaction enzyme with sulfide [Rodríguez-Maciá, P.; J. Am. Chem. Soc. 2018, 140, 9346]. We used combination direct electrochemistry experiments...

We report on a new Pb(II) coordination polymer [Pb(HL)(NO3)2]n (1), obtained from direct reaction of Pb(NO3)2 with N'-4-(dimethylamino)benzylideneisonicotinohydrazide (HL). The sphere around the cation is built by 1,4-N,O-chelating neutral HL, six oxygen atoms three chelating nitrate anions, and pyridyl nitrogen donor symmetry related molecule. ligand HL one acting as bridging species, yield tw...