Search results for "Planar"
showing 10 items of 412 documents
cis-Bis(2-sulfidopyridine N-oxide)platinum(II).
2007
In the crystal structure of the title complex, [Pt(C5H4NOS)2], the Pt atom is coordinated by two O atoms and two S atoms in a cis configuration, forming a distorted square-planar coordination geometry. The molecule exhibits pseudo-C2v symmetry and is essentially planar, with a maximum deviation from planarity of 0.0124 (2) Å. The dihedral angle between the two pyridine rings is 5.85 (2)°.
3,5-diphenyl-1,2,4-triazin-6(1H)-one: synthesis, and X-ray and DFT-calculated structures.
2012
The title compound, C15H11N3O, (I), was obtained by the air oxidation of 3,5-diphenyl-4,5-dihydro-1,2,4-triazin-6(1H)-one. In the crystal structure, (I) forms centrosymmetric hydrogen-bonded dimers through pairs of N—H...N hydrogen bonds. The molecular structure of (I) deviates somewhat from planarity in the crystalline state, whereas a density functional theory (DFT) study predicts a completely planar conformation (Cspoint-group symmetry) for the isolated molecule. The solid-state conformation of (I) is stabilized by intramolecular hydrogen bonds,viz.one C—H...O interaction, which forms a six-membered ring, and three C—H...N interactions that each form five-membered rings. To estimate the …
Principal part of multi-parameter displacement functions
2012
This paper deals with a perturbation problem from a period annulus, for an analytic Hamiltonian system [J.-P. Françoise, Ergodic Theory Dynam. Systems 16 (1996), no. 1, 87–96 ; L. Gavrilov, Ann. Fac. Sci. Toulouse Math. (6) 14(2005), no. 4, 663–682. The authors consider the planar polynomial multi-parameter deformations and determine the coefficients in the expansion of the displacement function generated on a transversal section to the period annulus. Their first result gives a generalization to the Françoise algorithm for a one-parameter family, following [J.-P. Françoise and M. Pelletier, J. Dyn. Control Syst. 12 (2006), no. 3, 357–369. The second result expresses the principal terms in …
Aromaticity and planarity of zinc phthalocyanine (ZnPc) characterized by splitting of NICS(1) index
2018
The planarity of zinc phthalocyanine (ZnPc) in the gas phase and water, with solute-solvent interactions modeled by polarized continuum model (PCM), has been characterized with new indexes of aromaticity. The aromaticity of individual ring subunits of ZnPc molecule was studied on the basis of nucleus independent chemical shift index (NICS) above and below the molecular plane. Density functional theory (DFT) with selected Pople-type basis sets was used to study the local aromaticity. The calculated NICS(1) and NICS(-1) indexes of aromaticity for a non-planar ZnPc molecule in the polar environment are significantly different.
Benzo-Fused Periacenes or Double Helicenes? Different Cyclodehydrogenation Pathways on Surface and in Solution
2019
Controlling the regioselectivity of C-H activation in unimolecular reactions is of great significance for the rational synthesis of functional graphene nanostructures, which are called nanographenes. Here, we demonstrate that the adsorption of tetranaphthyl- p-terphenyl precursors on metal surfaces can completely change the cyclodehydrogenation route and lead to obtaining planar benzo-fused perihexacenes rather than double [7]helicenes during solution synthesis. The course of the on-surface planarization reactions is monitored using scanning probe microscopy, which unambiguously reveals the formation of dibenzoperihexacenes and the structures of reaction intermediates. The regioselective pl…
Validation of a constrained 2D slab model for water adsorption simulation on 1D periodic TiO2 nanotubes
2018
Abstract Solar light driven hydrogen evolution is one focus of modern materials research. Among the different emerging technologies, particular interest is devoted towards metal oxide photocatalysts in the form of various 1D nanostructures. Presently, the mismatch between regular structures that can be synthesized and the largest structures that are feasible for computer simulation is still very large. For example, an in-depth study of water adsorption on nanotube (NT) surfaces requires, in addition to DFT calculations, molecular dynamics simulations to take into account the disordered nature of the aqueous phase. To completely immerse even a very thin nanotube into an aqueous system requir…
Round Robin computer simulation of ejection probability in sputtering
1989
Abstract We have studied the ejection of a copper atom through a planar copper surface as a function of recoil velocity and depth of origin. Results were obtained from six molecular dynamics codes, four binary collision lattice simulation codes, and eight Monte Carlo codes. Most results were found with a Born-Mayer interaction potential between the atoms with Gibson 2 parameters and a planar surface barrier, but variations on this standard were allowed for, as well as differences in the adopted cutoff radius for the interaction potential, electronic stopping, and target temperature. Large differences were found between the predictions of the various codes, but the cause of these differences…
High magnification SEM observations for two types of granularity in a high burnup PWR fuel rim
1998
Abstract Rim microstructure of an UO2 pellet irradiated up to 61 GWd/tU, observed with high magnification scanning electron microscopy, presented two types of subgrains: polyhedral and round subgrains. Round subgrains were also observed on the surface of fabrication pores along the pellet radius. These round-shaped subgrains seem to be associated to free surface rearrangement. This new type of round subgrains was proved to be independent of the rim effect. Observations of the fuel structure in the vicinity of rim area evidenced two types of defects specific to rim effect: planar defects and small intergranular pores. Hypothesis is made that the accumulation of planar defects could generate …
Ion implantation effects in BaTiO3 single crystals
1991
Abstract Thermally controlled helium implantation has been used to produce planar waveguides in BaTiO3 without noticeable depoling effects in the samples. Profiles for the ordinary and extraordinary refractive index are deduced from optical mode measurements. No annealing procedure is required. We report the effects of different ion fluences and energies in the MeV range on the waveguide properties.
Development of new CdZnTe detectors for room-temperature high-flux radiation measurements
2017
Recently, CdZnTe (CZT) detectors have been widely proposed and developed for room-temperature X-ray spectroscopy even at high fluxes, and great efforts have been made on both the device and the crystal growth technologies. In this work, the performance of new travelling-heater-method (THM)-grown CZT detectors, recently developed at IMEM-CNR Parma, Italy, is presented. Thick planar detectors (3 mm thick) with gold electroless contacts were realised, with a planar cathode covering the detector surface (4.1 mm × 4.1 mm) and a central anode (2 mm × 2 mm) surrounded by a guard-ring electrode. The detectors, characterized by low leakage currents at room temperature (4.7 nA cm−2 at 1000 V cm−1), a…