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41.
The electronic structure and chemical bonding in a recently synthesized inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12[Cu-(CH3CN) +
2Cl−]5 has been studied by a density functional approach. Geometrical optimization of the three basic structural units of the molecule
is performed with Amsterdam Density Functional Program. The results are in agreement with the experiment. Localized MO’s obtained
by Boys-Foster method give a clear picture of the chemical bonding in this molecule. The reason why CuCl can react with Cp*FeP5 in solvent CH3CN to form the fullerene-like molecule is explained in terms of the soft-hard Lewis acid base theory and a new concept of
covalence. 相似文献
42.
WANG Bingwu XU Guangxian & CHEN Zhida State Key Laboratory of Rare Earth Materials Chemistry Applications College of Chemistry Molecular Engineering Peking University Beijing China 《中国科学B辑(英文版)》2004,47(2)
The titled inorganic fullerene-like molecule (hereafter abbreviated as IFM) was recently synthe-sized by Bai et al.[1], which attracts a lot of interests from inorganic and organometallic chemists, and questions are raised for this smart molecule: (ⅰ) Why CuCl can react with Cp*FeP5 in solvent CH3CN to form IFM? (ⅱ) What is the nature of chemical bond-ing? (ⅲ) What is the covalence of Cu in this mole-cule? In this paper we intend to answer these questions in terms of the soft-hard … 相似文献
43.
K. Kubilius 《Acta Appl Math》2003,78(1-3):233-242
We consider the integral equation driven by a standard Brownian motion and by a fractional Brownian motion. Sufficient conditions under which the equation has a weak solution are obtained. 相似文献
44.
In-time motion adjustment in laser cladding manufacturing process for improving dimensional accuracy and surface finish of the formed part 总被引:2,自引:0,他引:2
This paper presents in-time motion adjustment in laser cladding manufacturing process as a means to improve dimensional accuracy and surface finish of the built part. Defects occurring during laser cladding degrade the part quality such as dimensional accuracy and surface finish. In this paper, in-time motion adjustment strategy was presented to remedy and eliminate defects occurring during laser cladding to improve the dimensional accuracy and surface finish. Based on the relationship between the motion of laser head relative to the growing part and other parameters in effects on clad profile, the laser traverse speed, stand-off distance and laser approach orientation to the existing clad layer were adjusted by instructions from a close-loop control system in real time to remedy and eliminate defects. The results of the experiments verified the effects of in-time motion adjustment on dimensional accuracy and surface finish. 相似文献
45.
J. T. Hoeft M. Polcik D. I. Sayago M. Kittel R. Terborg R. L. Toomes J. Robinson D. P. Woodruff M. Pascal G. Nisbet C. L. A. Lamont 《Surface science》2003,540(2-3):441-456
The local adsorption geometry of CO adsorbed in different states on Ni(1 0 0) and on Ni(1 0 0) precovered with atomic hydrogen has been determined by C 1s (and O 1s) scanned-energy mode photoelectron diffraction, using the photoelectron binding energy changes to characterise the different states. The results confirm previous spectroscopic assignments of local atop and bridge sites both with and without coadsorbed hydrogen. The measured Ni–C bondlengths for the Ni(1 0 0)/CO states show an increase of 0.16 ± 0.04 Å in going from atop to bridge sites, while comparison with similar results for Ni(1 1 1)/CO for threefold coordinated adsorption sites show a further lengthening of the bond by 0.05 ± 0.04 Å. These changes in the Ni–CO chemisorption bondlength with bond order (for approximately constant adsorption energy) are consistent with the standard Pauling rules. However, comparison of CO adsorbed in the atop geometry with and without coadsorbed hydrogen shows that the coadsorption increases the Ni–C bondlength by only 0.06 ± 0.04 Å, despite the decrease in adsorption energy of a factor of 2 or more. This result is also reproduced by density functional theory slab calculations. The results of both the experiments and the density functional theory calculations show that CO adsorption onto the Ni(1 0 0)/H surface is accompanied by significant structural modification; the low desorption energy may then be attributed to the energy cost of this restructuring rather than weak local bonding. 相似文献
46.
47.
We investigate a new interpretation for the Navier-Stokes corrections to the hydrodynamic equation of asymmetric interacting particle systems. We consider a system that starts from a measure associated with a profile that is constant along the drift direction. We show that under diffusive scaling the macroscopic behavior of the process is described by a nonlinear parabolic equation whose diffusion coefficient coincides with the diffusion coefficient of the hydrodynamic equation of the symmetric version of the process. 相似文献
48.
T. K. Solovykh 《Journal of Applied Spectroscopy》1997,64(5):654-657
The role of impurity ions in formation of the optical properties of rare-earth orthoferrites is investigated. Optical spectra
of the substituted against unsubstituted orthoferrites are presented. The influence of different isovalent substitutions on
the optical absorption of orthoferrites that are promising for magnetooptics is studied.
Institute of Solid-State and Semiconductor Physics of the Academy of Sciences of Belarus, 17, P. Brovka St., Minsk, 220072,
Belarus. Translated from zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 5, pp. 642–645, September–October, 1997. 相似文献
49.
Vincent S. Smentkowski John T. Yates Jr. Xiaojie Chen William A. Goddard III 《Surface science》1997,370(2-3):209-231
The radiation-induced decomposition of C4F9I and CF3I overlayers at 119 K on diamond (100) surfaces has been shown to be an efficient route to fluorination of the diamond surface. X-ray photoelectron spectroscopy has been used for photoactivation as well as for studying the photodecomposition of the fluoroalkyl iodide molecules, the attachment of the photofragments to the diamond surface, and the thermal decomposition of the fluoroalkyl ligands. Measured chemical shifts agree well with ab initio calculations of both C 1s and F 1s binding energies. It is found that chemisorbed CF3 groups on diamond (100) decompose by 300 K whereas C4F9 groups decompose over the range 300 to 700 K and this reactivity difference is rationalized on steric grounds. Both of these thermal decomposition processes produce surface C---F bonds on the diamond. The surface C---F species thermally decompose over a wide temperature range extending up to 1500 K. Hydrogen passivation of the diamond surface is ineffective in preventing free radical attack from the photodissociated products of the fluoroalkyl iodides; I atoms produced photolytically abstract H from surface C---H bonds to yield hydrogen iodide at 119 K allowing diamond fluorination. The attachment of chemisorbed F species to the diamond (100) surface causes band bending as the surface states are occupied as a result of chemisorption. This results in a shift to higher binding energy of the diamond-related C 1s levels present in the surface and subsurface regions which are sampled by XPS on the diamond. The use of photoactivation of fluoroalkyl iodides for the fluorination of diamond surfaces provides a convenient route compared to other methods involving the action of atomic F, molecular F2, XeF2 and F-containing plasmas. 相似文献
50.
Zhao Xuelei 《数学年刊B辑(英文版)》1997,18(1):47-54
GIRSANOV’STHEOREMONABSTRACTWIENERSPACESZHANGYINNANAbstractLet(E,H,μ)beanabstractWienerspaceinthesenseofL.Gros.Itisprovedth... 相似文献