Search results for "MATTER"
showing 10 items of 16762 documents
Thermochemical properties of small open-shell systems: experimental and high-levelab initioresults for NH2and
2006
The first adiabatic ionization energy and the first singlet–triplet splitting of the amidogen radical (NH2) have been determined by high-level ab initio quantum chemistry based on the coupled-cluster approach (90 041 and 10 319 cm−1, respectively) and by high-resolution pulsed-field-ionization zero-kinetic-energy (PFI-ZEKE) photoelectron spectroscopy (90 083.8 ± 1.0 and 10 222.0 ± 1.3 cm−1, respectively). A comparison between the theoretical and experimental values demonstrates the predictive powers of high-level ab initio theory in the derivation of the thermochemical properties of small molecular systems. The absolute accuracy of better than 100 cm−1 alleviates the experimental search for…
Blue luminescent amino-functionalized graphene quantum dots as a responsive material for potential detection of metal ions and malathion
2022
Large amounts of hazardous and toxic substances in the environment require non-toxic, cheap, easy, rapid, and sensitive methods for their detection. Blue luminescent graphene quantum dots (GQDs) were produced by electrochemical cleavage of graphite electrodes followed by gamma irradiation in the presence of ethylenediamine (EDA). Modified dots were able to detect metal ions (Co2+, Pd2+, Fe3+) due to photoluminescence quenching. The highest sensitivity was detected for the sample irradiated at a dose of 25 kGy. The limits of detection (LODs) were 1.79, 2.55, and 0.66 μmol L−1 for Co2+, Fe3+, and Pd2+, respectively. It was observed that GQDs irradiated at 200 kGy act as an ultra-sensitive tur…
Ab initio molecular orbital study of the substituent effect on ammonia and phosphine–borane complexes
2004
Abstract The complexation energies of H 3 BXH 3− n F n ( X =N, P; n =0–3) and the proton affinities of XH 3– n F n compounds have been investigated at the G2(MP2) level of theory. The G2(MP2) results show that the phosphine complexes are more stable than the corresponding ammonia ones. Increasing fluorine substitution on nitrogen atom reduces both the basicity of NH 3− n F n and the stability of ammonia complexes. For the phosphine complexes, the successive fluorine substitution on the phosphine increase the stability of H 3 BPH 3− n F n complexes although the reduction of the basicity of the PH 3– n F n ligands with this substitution. The NBO partitioning scheme shows that the stability of…
Substituent effect on ammonia–borane donor–acceptor complexes: a G2(MP2) molecular orbital study
1998
Abstract H3BNHnMe3−n and Me3−nHnBNH3 (n=0–3) donor–acceptor complexes have been studied using the G2(MP2) method. Predicted equilibrium structures and dissociation energies have been correlated to the degree of substitution on the donor and the acceptor separately. It is found that successive methyl substitutions on boron reduce the dissociation energies of the complexes, contrary to the successive substitutions on nitrogen. The NBO partitioning scheme suggests that there is no correlation between the charge transfer and the dissociation energies. These results are interpreted in terms of the changes in the HOMO−LUMO gap, the type of acceptor and donor involved, and distortion of the accept…
A record of the Jurassic/Cretaceous boundary climatic variation on the southern margin of the Tethys : clay minerals and palynofacies of the early Cr…
2005
Abstract In order to precise the paleogeographic extension of the climatic variation known at the Jurassic/Cretaceous boundary, the sedimentary organic matter (palynofacies and Rock-Eval) and the clay minerals content of Berriasian sediments of the Sidi Kralif Formation are studied on the Jebel Meloussi section, central Tunisia. Standard sedimentological and palynofacies analysis allow to reconstruct the bathymetric curve and the sequence stratigraphic scheme. Using existing biostratigraphy based on calpionellids and ammonite zonation, the sequence stratigraphic interpretation can be correlated with the established eustatic chart. Clay mineral assemblages are characterized by a shift in the…
Templated growth of smart coatings: Hybrid chemical vapour deposition of vanadyl acetylacetonate with tetraoctyl ammonium bromide
2009
Hybrid aerosol assisted and atmospheric pressure chemical vapour deposition methodology has been utilised to produce thin films of vanadium dioxide from vanadyl acetylacetonate. Tetraoctyl ammonium bromide (TOAB) was used in the aerosol precursor solution. The films were analysed by X-ray diffraction, scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy. Their optical and thermochromic behaviour was also determined. It was found that the use of TOAB had a templating effect that led to a halving in the particle size and that this consequently led to a significant decrease in the thermochromic transition temperature of the films to 34 8C.
Magnetic and structural study of (Fe1−Co )62 Nb8B30 bulk amorphous alloys
2004
Abstract The electric and magnetic properties of rapidly quenched (Fe 1− x Co x ) 62 Nb 8 B 30 bulk metallic glasses were studied with x =0, 0.33 and 0.50. The Curie temperature in the amorphous state was found to be about 245 °C for the Co-free alloy, 290 °C for x =0.33 and 201 °C for x =0.50, while the crystallization temperature is varying within 15° only around 600 °C. The change in T C correlates with the change in Mossbauer parameters. An interesting flattening effect of annealing on the hysteresis loop was observed which increases with the Co content. The resistivity could not be improved above 152 μΩ cm, which limits the high frequency applications of these alloys.
Electrical resistivity of amorphous simple metals at moderately low temperatures
1999
Abstract The dependence of electrical resistivity ρ ( T ) on temperature T in a region of moderate temperatures is considered for amorphous simple metals. It is shown within the Faber–Ziman theory that the ratio [ ρ ( T )− ρ (0)]/ T 2 has a maximum in the temperature region 10 K⩽ T ⩽100 K The theory is illustrated by numerical calculations performed for hard-sphere models of amorphous Mg and Zn.
Solution synthesis of nanoparticular binary transition metal antimonides
2011
The preparation of nanoengineered materials with controlled nanostructures, for example, with an anisotropic phase segregated structure or a regular periodicity rather than with a broad range of interparticle distances, has remained a synthetic challenge for intermetallics. Artificially structured materials, including multilayers, amorphous alloys, quasicrystals, metastable crystalline alloys, or granular metals, are mostly prepared using physical gas phase procedures. We report a novel, powerful solution-mediated approach for the formation of nanoparticular binary antimonides based on presynthesized antimony nanoparticles. The transition metal antimonides M-Sb (M = Co, Ni, Cu(2), Zn) were …
Finite-size scaling of charge carrier mobility in disordered organic semiconductors
2016
Simulations of charge transport in amorphous semiconductors are often performed in microscopically sized systems. As a result, charge carrier mobilities become system-size dependent. We propose a simple method for extrapolating a macroscopic, nondispersive mobility from the system-size dependence of a microscopic one. The method is validated against a temperature-based extrapolation [A. Lukyanov and D. Andrienko, Phys. Rev. B 82, 193202 (2010)]. In addition, we provide an analytic estimate of system sizes required to perform nondispersive charge transport simulations in systems with finite charge carrier density, derived from a truncated Gaussian distribution. This estimate is not limited t…