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61.
The adsorption of CN on Cu(1 1 1), Ni(1 1 1) and Ni(1 0 0) has been investigated using density functional theory (DFT). While experimental studies of CN on Cu(1 1 1) show the molecular axis to be essentially parallel to the surface, the normally-preferred DFT approach using the generalised gradient approximation (GGA) yields a lowest energy configuration with the C-N axis perpendicular to the surface, although calculations using the local density approximation (LDA) do indicate that the experimental geometry is energetically favoured. The same conclusions are found for CN on Ni(1 1 1); on both surfaces bonding through the N atom is always unfavourable, in contrast to some earlier published results of ab initio calculations for Ni(1 1 1)/CN and Ni(1 0 0)/CN. The different predictions of the GGA and LDA approaches may lie in subtly different relative energies of the CN 5σ and 1π orbitals, a situation somewhat similar to that for CO adsorbed on Pt(1 1 1) which has proved challenging for DFT calculations. On Ni(1 0 0) GGA calculations favour a lying-down species in a hollow site in a geometry rather similar to that found experimentally and in GGA calculations for CN on Ni(1 1 0). 相似文献
62.
Jos Vargas Carlos Ramos Roberto D. Zysler Hctor Romero 《Physica B: Condensed Matter》2002,320(1-4):178-180
Chemically prepared (CoxNi1−x)1−yBy (x=0.5, 0.75, 1; y≈0.4) amorphous fine particles were characterized by X-ray diffraction, DTA and TGA, and in situ magnetic measurement as a function of annealing temperature in an inert atmosphere. Magnetic measurement performed in as-prepared and 150°C annealed samples shows an increase of the saturation magnetization and magnetic moment after thermal treatment. Room temperature magnetization increases by factors of 3.5, 1.8, and 1.5, for x=0.5, 0.75, and 1, respectively. These measurements may indicate a local re-ordering of the amorphous phase at temperatures much lower than the full crystallization temperature. 相似文献
63.
A simple and rapid method is developed to determine the high acidity and the basicity of solutions by chronopotentiometry with a platinum working electrode. The acidity range from 5.0 mol/l H+ to 1.0 mol/l OH− can be measured by the adjustment of deposition potential and time. The response mechanism to acidity and basicity has been explored. The transition potential plateau in chronopotentiograms is caused from the oxidation of hydrogen adsorbed on electrode surface. 相似文献
64.
Huadong Tang Maciej Radosz Youqing Shen 《Journal of polymer science. Part A, Polymer chemistry》2006,44(22):6607-6615
Uracil‐derivatized monomer 6‐undecyl‐1‐(4‐vinylbenzyl)uracil and diaminopyrimidine‐derivatized monomer 2,6‐dioctanoylamido‐4‐methacryloyloxypyrimidine (DMP) were synthesized and polymerized by atom transfer radical polymerization (ATRP). A well‐defined, highly soluble, uracil‐containing polymer, poly[6‐undecyl‐1‐(4‐vinylbenzyl)uracil] (PUVU), was prepared in dioxane at 90 °C with CuBr/1,1,4,7,10,10‐hexamethyltriethylenetetramine as the catalyst and methyl α‐bromophenylacetate as the initiator. PUVU was further used as a template for the ATRP of DMP. The enhanced apparent rate constant of the DMP polymerization in the presence of PUVU indicated that the ATRP of DMP occurred along the PUVU template. The template polymerization produced a stable and insoluble macromolecular complex, PUVU/poly(2,6‐dioctanoylamido‐4‐methacryloyloxypyrimidine). An X‐ray diffraction study confirmed that the complex had strandlike domains. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 6607–6615, 2006 相似文献
65.
B C Anusionwu 《Pramana》2006,67(2):319-330
The thermodynamic properties of Sb-Sn and In-Sn liquid alloys have been studied using the quasi-chemical model for compound
forming binary alloys and that for simple regular alloys. The concentration fluctuation S
cc(0) and the Warren-Cowley short-range order parameter (α
1) were determined for the whole concentration range at a temperature of 770 K. The surface tensions of these liquid alloys
were determined for the whole concentration range by using energetics determined from thermodynamic calculations. In all calculations,
In-Sn manifested properties very close to alloys of ideal mixing, while Sb-Sn showed properties that are asymmetric about
equiatomic composition. Our results suggest that a weak complex of the form SbSn2 could be present in the Sb-Sn alloy at a temperature of about 770 K. 相似文献
66.
Ligia E. Zamora G. A. Perez Alcazar J. M. Greneche S. Suriñach 《Hyperfine Interactions》2006,168(1-3):1057-1063
Fe60Mn10Al20Nb10, (Fe60Mn10Al30)95Nb5 and (Fe60Mn10Al30)90Nb10 ball milled powdered alloys were investigated using X-ray diffraction, Mössbauer spectrometry, thermomagnetic (TGM) and magnetization measurements. We studied the influence of Nb content and of different milling times on the structural and magnetic properties. Two main features can be concluded: (1) the FeAlMn induces a BCC phase whatever the Nb content is, and (2) as both increasing Nb content and milling time give rise to an highly disordered state in conjunction with a decrease of the ferromagnetic behavior. 相似文献
67.
Santanu Bhattacharya Basudeb Saha Amitava Dutta Pradyot Banerjee 《Coordination chemistry reviews》1998,170(1):47-74
This review narrates the electron transfer reactions of various nickel(III) and nickel(IV) complexes reported during the period 1981 until today. The reactions have been categorized mainly with respect to the type of nickel complexes. The reactivity of nickel(III) complexes of macrocycles, 2,2′-bipyridyl and 1,10-phenanthroline, peptides and oxime–imine, and of nickel(IV) complexes derived from oxime–imine, oxime and miscellaneous ligands with various organic and inorganic electron donors have been included. Kinetic and mechanistic features associated with such interactions have been duly analyzed. The relevance of Marcus cross-relation equations in the delineation of the electron transfer paths has also been critically discussed. 相似文献
68.
Christel Laberty Jerzy Pielaszek Pierre Alphonse Abel Rousset 《Solid State Ionics》1998,110(3-4):293-302
Cation deficient spinels NixMn3−x□3δ/4O4+δ (0≤x≤1) have been prepared by thermal decomposition of mixed oxalates Nix/3Mn(3−x)/3(C2O4)·nH2O in air at 623 K. They have been characterised by temperature programmed reduction (TPR) under H2, the reaction being followed by gravimetric and powder X-ray diffraction measurements. It has been shown that TPR proceeds in several steps. The first steps correspond to the loss of nonstoichiometric oxygen leading to the formation of a stoichiometric oxide. During the following stages the manganese cations are reduced, causing the spinel structure to be destroyed, and the formation of solid solution of NiO in a cubic MnO. Subsequently, Ni2+ cations undergo a reduction to metallic nickel, and, finally, a mixture of nonstoichiometric MnO1−δ and metallic nickel is formed. These oxides contain a high level of vacancies which vary with the nickel content with a maximum of δ≈1 near x=0.6. This nonstoichiometry is ascribed both to the presence of Ni3+ and excess of Mn4+. 相似文献
69.
证明如下结果,设X是Banach空间,则X是无限维的充分必要的条件是存在不含内点的非空凸集B,使得B不在任何一个闭超平面上。 相似文献
70.