To get updated references on the structural, electronic, and vibration properties of metastable TiO2(B) compound, infrared Raman spectra are computed within density functional theory framework all active modes assigned. Phonons their possible coupling with macroscopic electric fields resulting from long-range interactions instantaneous local dipoles (due to nuclear vibrations) in polar solids taken into account through supercell calculations longitudinal optical-transversal optical splitting...

Recently, the LiFeSO4F material has been reported as highest potential Fe-based cathode for Li-ion batteries. Its working voltage vs. Li+/Li0 jumps from 3.6 V to 3.9 when is synthesized with fully ordered tavorite structure and disordered triplite structure, respectively. The present study aims at rationalizing this increase by means of DFT + U calculations combined crystallographic electrostatic analyses. We show that polymorph, although characterized two distinct edge-shared sites, locally...

Sulfur K-edge x-ray-absorption spectra have been recorded for lithium intercalated titanium disulfides ${\mathrm{Li}}_{x}{\mathrm{TiS}}_{2}$. The near-edge features up to 30 eV above threshold are interpreted in the framework of full multiple-scattering theory. We show that electrons transferred from atoms not only located on Ti $3d$ orbitals, as previously assumed, but also S $3p$ states. For comparison, we present $p$-projected density states derived linear muffin-tin-orbital band...

The study presents a combined experimental and computational of Li+ extraction/insertion mechanisms in cubic-fcc transition metal pnictides LixMPn4 (MPn = TiP, VP, VAs). Exhibiting high specific capacities (Cmax 830 mA h g-1) at potential close to 1 V, these materials have been recently proposed as promising negative electrode for Li-ion battery. In situ XRD first-principle electronic structure calculations including full structural relaxations are used correlate the reversible phase...

We present the ternary phases LixVPn4 (Pn = P, As) as new materials for negative electrode in lithium-ion batteries. Associated with a large variation of lithium content per formula unit (3 ≤ x 7.5 P and 3 11 As), these show higher specific capacities their first charge/discharge cycle than graphite (550 mA·h/g Pn 530 As vs 372 m·Ah/g Cgr) open routes design types rechargeable Li-ion High-temperature syntheses, X-ray diffraction analyses, first-principle electronic structure calculations...

Sodium hydroxo titanate nanowires with NaTi2O4(OH) formulation are fabricated by chimie-douce from TiO2 powders in a hot concentrated base solution. In the present work, we investigate, detail, structure and morphology of titanate, acid-exchanged materials, phases formed during dehydration these compounds; then discuss relationship between initial formation. XRD, ED, HRTEM, EDS, density measurements, TG/MS results suggest that structures were closely related to pseudolepidocrocite...

The strongly correlated CoO is investigated by means of DFT + U calculations to elucidate the origin cubic-to-monoclinic distortion observed below TN for that system. An effective Ueff value between 4 and 5 eV required reproduce, in meanwhile, monoclinic symmetry, band gap, type-II antiferromagnetic ordering CoO. extraction exchange coupling constants combined with full structural relaxations allows interpretation low-temperature structure interplay magnetic orbital shown be responsible...

A planar W3N3 ring showing marked alternation in the bond lengths (structures shown on right) is distinctive structural element trimeric tungsten nitride 1 (R = C(CH3)2CF3), which was obtained by reaction of alkoxide [W2(OR)6] with benzonitrile. When R SitBuMe2, a complex formed solution central W2O2 and terminal nitrio ligands.

Sulfur $K$- and titanium ${L}_{2,3}$-edge absorption spectra of transition-metal disulfide, Ti${\mathrm{S}}_{2}$, were measured using x-ray-absorption spectroscopy (XAS) electron-energy-loss (EELS), respectively. All features in the experimental are very well reproduced by full multiple-scattering-theory calculations. Combined analysis theoretical XAS EELS spectra, linear muffin-tin orbital band-structure calculations, tend to demonstrate that Ti${\mathrm{S}}_{2}$ is a semimetal.

Operando X-ray absorption spectroscopy (XAS) and diffraction (XRD) measurements provide new insights on the mechanism of lithium insertion into TiO2(B). The investigation evolution electronic, long-range, local structure during electrochemical cycling indicates a purely monophasic upon insertion, while global are only slightly modified. While XRD reflects an anisotropic lattice expansion, EXAFS reveals wide distribution Ti–O bond length, in line with presence two distinct distorted...

The reductive cleavage of ArC≡N in the reaction with W2(OCMe2CF3)6 yields a novel trimeric compound [(CF3Me2CO)3WN]3 (see diagram) alternating long and short W−N bonds within planar six-membered ring. DFT calculations on [(OH)9W3N]3 show that origin short–long WN distances is associated local property pentacoordinated W. Calculations also unlike other systems, pseudorotation at each W difficult, leading to high barrier for interconversion (axial) (equatorial) bonds.

The electronic structure of layered tantalum dichalcogenides 1T-TaX2 (X=S, Se, Te) have been studied both with the linear muffin tin orbitals-atomic sphere approximation (LMTO-ASA) and Amsterdam density functional for band (ADF-band) programs. first code (LMTO) provides structures, states (DOS), crystal orbitals Hamiltonian populations (COHP) while second one allows accurate atomic charge calculations by means a powerful electron numerical integration. All those analyses were used to...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXT[Cp''Co(P4){(Cp''Co)2(.mu.-CO)}] (Cp'' = .eta.5-C5H3tBu2): A Complex with a P4 Unit on the Way to P1 and P3 LigandManfred Scheer, Uta Becker, Malcolm H. Chisholm, John C. Huffman, Frederic Lemoigno, Odile EisensteinCite this: Inorg. Chem. 1995, 34, 11, 3117–3119Publication Date (Print):May 1, 1995Publication History Published online1 May 2002Published inissue 1...

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The reductive cleavage of ArC≡N in the reaction with W2(OCMe2CF3)6 yields a novel trimeric compound [(CF3Me2CO)3WN]3 (see diagram) alternating long and short W−N bonds within planar six-membered ring. DFT calculations on [(OH)9W3N]3 show that origin short–long WN distances is associated local property pentacoordinated W. Calculations also unlike other systems, pseudorotation at each W difficult, leading to high barrier for interconversion (axial) (equatorial) bonds.