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21.
《Journal of Chemical Sciences》2005,117(5):525-531
The silicon atom may increase its coordination number to values greater than four, to form pentacoordinated compounds. It
has been observed experimentally that, in general, pentacoordinated compounds show greater reactivity than tetracoordinated
compounds. In this work, density functional theory is used to calculate the global softness and the condensed softness of
the silicon atom for SiH
n
F4−n
and SiH
n
F
5−n
1−
. The values obtained show that the global and condensed softness are greater in the pentacoordinated compounds than in the
tetracoordinated compounds, a result that explains the enhanced reactivity. If the results are analysed through a local version
of the hard and soft acids and bases principle, it is possible to suggest that in nucleophilic substitution reactions, soft
nucleophiles preferably react with SiH
n
F
5−n
1−
, and hard nucleophiles with SiH
n
F4−n
. 相似文献
22.
Magnetic properties of Co chain-coated carbon nanotube (CNT) were investigated using a first-principles calculation. Binding energy between Co chain and CNT increased with the coverage ratio, and the adsorption of Co chains on CNT enhanced the conductance channel. Total magnetic moment of Co chains coated on CNT increased with the coverage ratio, while the magnetic moment per Co atom decreased due to spin flip of majority spin states in Co atoms. Spin polarization at the Fermi level of the Co chains was calculated to converge to that of bulk fcc Co. 相似文献
23.
Tony Donnelly 《Applied Surface Science》2006,252(13):4445-4448
Ultra-thin (0.5-5 nm) films of Ag have been prepared by pulsed laser deposition in vacuum using a 26 ns KrF excimer laser at 1 J cm−2. The deposition was controlled using a Langmuir ion probe and a quartz crystal thickness monitor. Transmission electron microscopy showed that the films are not continuous, but are structured on nanometer size scales. Optical absorption spectra showed the expected surface plasmon resonance feature, which shifted to longer wavelength and increased in strength as the equivalent film thickness was increased. It is shown that Maxwell Garnett effective medium theory can be used to calculate the main features of optical absorption spectra. 相似文献
24.
In this paper, an adaptive FE analysis is presented based on error estimation, adaptive mesh refinement and data transfer for enriched plasticity continua in the modelling of strain localization. As the classical continuum models suffer from pathological mesh-dependence in the strain softening models, the governing equations are regularized by adding rotational degrees-of-freedom to the conventional degrees-of-freedom. Adaptive strategy using element elongation is applied to compute the distribution of required element size using the estimated error distribution. Once a new mesh is generated, state variables and history-dependent variables are mapped from the old finite element mesh to the new one. In order to transfer the history-dependent variables from the old to new mesh, the values of internal variables available at Gauss point are first projected at nodes of old mesh, then the values of the old nodes are transferred to the nodes of new mesh and finally, the values at Gauss points of new elements are determined with respect to nodal values of the new mesh. Finally, the efficiency of the proposed model and computational algorithms is demonstrated by several numerical examples. 相似文献
25.
Ivan Kojadinovic 《4OR: A Quarterly Journal of Operations Research》2007,5(2):117-142
The application of multi-attribute utility theory based on the Choquet integral requires the prior identification of a capacity
if the utility scale is unipolar, or of a bi-capacity if the utility scale is bipolar. In order to implement a minimum distance
principle for capacity or bi-capacity approximation or identification, quadratic distances between capacities and bi-capacities
are studied. The proposed approach, consisting in solving a strictly convex quadratic program, has been implemented within
the GNU R kappalab package for capacity and nonadditive integral manipulation. Its application is illustrated on two examples.
相似文献
26.
We have investigated the free energy of formation for AgxIn1-x and AgxSn1-x liquid binary alloys at temperatures 1173 and 1250 K, respectively. A microscopic theory based on the first order perturbation has been applied. The interionic interaction and a reference liquid are the fundamental components of the theory. The interionic interaction is described by a local pseudopotential. A liquid of hard spheres (HS) of two different effective diametres and charges is used to describe the reference system. The results of the calculations for energy of formation agree very well with the available experimental data. Our calculations also reveal that a simple perturbative approach along with appropriate effective pair potentials can produce nearly quantitative results for the concerned alloys. 相似文献
27.
We study the elastic responses of double-(ds) and single-stranded (ss) DNA at external force fields. A double-strand-polymer
elastic model is constructed and solved by path integral methods and Monte Carlo simulations to understand the entropic elasticity,
cooperative extensibility, and supercoiling property of dsDNA. The good agreement with experiments indicates that short-ranged
base-pair stacking interaction is crucial for the stability and the high deformability of dsDNA. Hairpin-coil transition in
ssDNA is studied with generating function method. A threshold force is needed to pull the ssDNA hairpin patterns, stabilized
by base pairing and base-pair stacking, into random coils. This phase transition is predicted to be of first order for stacking
potential higher than some critical level, in accordance with experimental observations. 相似文献
28.
29.
B. Ananthanarayan 《Pramana》2003,61(5):911-920
A review of chiral perturbation theory and recent developments on the comparison of its predictions with experiment is presented.
Some interesting topics with scope for further elaboration are touched upon. 相似文献
30.