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51.
Gui-Chang Wang Ling Jiang Yoshitada Morikawa Junji Nakamura Zun-Sheng Cai Yin-Ming Pan Xue-Zhuang Zhao 《Surface science》2004,570(3):205-217
The adsorption behavior and thermal activation of carbon dioxide on the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs. According to the cluster models, the optimized results indicate that the basis set of C and O atoms has a distinct effect on the adsorption energy, but an indistinct one on the equilibrium geometry. For the CO2/Cu(hkl) adsorption systems studied here, the final structure of adsorbed CO2 is near linear and the preferred modes for the adsorption of CO2 onto the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces are the side-on adsorption at the cross bridge site with an adsorption energy of 13.06 kJ/mol, the side-on adsorption at the short bridge site (13.54 kJ/mol), and the end-on adsorption on the on-top site with C–O bonds located along the short bridge site (26.01 kJ/mol), respectively. However, the calculated adsorption energies from periodic slabs are lower as compared to the experimental data as well as the cluster model data, indicating that the periodic slab approach of generalized gradient approximation in the density function theory may be not suitable to obtain quantitative information on the interaction of CO2 with Cu(hkl) surfaces. 相似文献
52.
For a real Enriques surface Y we prove that every homology class in H1(Y (R), Z/2) can be represented by a real algebraic curve if and only if all connected components of Y(R) are orientable. Furthermore, we give a characterization of real Enriques surfaces which are Galois-Maximal and/or Z-Galois-Maximal and we determine the Brauer group of any real Enriques surface Y. 相似文献
53.
High temperature scanning tunneling spectroscopy (HT-STS) was used to investigate the electronic structure of Au(1 1 1) at different temperatures in the energy range 0-1 eV below the Fermi level. We concentrated on the influence of temperature on the Shockley surface state (SS) appearing on noble metals surface due to a surface projected bulk bang gap in [1 1 1] direction. The influence of temperature on the projected band gap edge (BE) was also investigated. The experiment was carried out in the temperature range 294-580 K. As the result of the experiment a delicate shift of the SS and the BE in direction of the Fermi level was reported. 相似文献
54.
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
55.
Let D be a simply laced Dynkin diagram of rank r whose affinization has the shape of a star (i.e., D4,E6,E7,E8). To such a diagram one can attach a group G whose generators correspond to the legs of the affinization, have orders equal to the leg lengths plus 1, and the product of the generators is 1. The group G is then a 2-dimensional crystallographic group: G=Z??Z2, where ? is 2, 3, 4, and 6, respectively. In this paper, we define a flat deformation H(t,q) of the group algebra C[G] of this group, by replacing the relations saying that the generators have prescribed orders by their deformations, saying that the generators satisfy monic polynomial equations of these orders with arbitrary roots (which are deformation parameters). The algebra H(t,q) for D4 is the Cherednik algebra of type C∨C1, which was studied by Noumi, Sahi, and Stokman, and controls Askey-Wilson polynomials. We prove that H(t,q) is the universal deformation of the twisted group algebra of G, and that this deformation is compatible with certain filtrations on C[G]. We also show that if q is a root of unity, then for generic t the algebra H(t,q) is an Azumaya algebra, and its center is the function algebra on an affine del Pezzo surface. For generic q, the spherical subalgebra eH(t,q)e provides a quantization of such surfaces. We also discuss connections of H(t,q) with preprojective algebras and Painlevé VI. 相似文献
56.
J. Ramier L. Chazeau C. Gauthier L. Guy M. N. Bouchereau 《Journal of Polymer Science.Polymer Physics》2006,44(1):143-152
The treatment of nanoscopic silica grafted in the blend during the processing of silica‐filled styrene butadiene rubber was performed with silane, introduced at different concentrations, or at a constant concentration with a given length of alkyl chain. From swelling measurements in water and in solvent, the maximum silane content that can be grafted has been calculated as a function of the length of the silane alkyl chains as well as their efficiency to cover the silica surface. The found values are close to the values found in the literature for grafting in solution. Moreover, a direct correspondence between the length of the silane alkyl chains and their concentration has been deduced. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 143–152, 2006 相似文献
57.
58.
A simple “chimney” method was used to eliminate the voids in an arrangement of quantum dots sized 2 nm on a solid substrate, which resulted in a large well ordered superlattice of area in the order more than 1 μm2. Based on the principle of speeding up the interparticle interaction of nanoparticles to overcome the particle-substrate one, a lateral centripetal force originated from a glass tube acting as a chimney in a simple evaporation device is imposed. This method allows the packing process to be controlled in a mechanical force field, that is, with the same nanogold dispersion different patterns on a substrate—from separate dots to an ordered compact monolayer or even a multilayer structure—could be easily obtained. 相似文献
59.
60.
Małgorzata Borówko Jacek Goworek Mieczysław Jaroniec 《Monatshefte für Chemie / Chemical Monthly》1982,113(6-7):669-680
A model of monolayer adsorption of binary liquid mixtures on homogeneous and heterogeneous solid surfaces involving association of one component in the bulk phase is discussed. Suitable model calculations, illustrating association and heterogeneity effects, have been performed according to an equation derived for adsorption excess. This equation has been examined by using the experimental data of adsorption of alcohols from benzene andn-heptane on silica gel.
Adsorptionsmodell für die Grenzfläche Feststoff-Flüssigkeit unter Berücksichtigung der Assoziation in der Flüssigkeitsphase
Zusammenfassung Es wird ein Adsorptionsmodell binärer, flüssiger Mischungen an homogenen und heterogenen Oberflächen von Feststoffen unter Beachtung der Assoziation eines der Bestandteile in der Flüssigkeitsphase diskutiert. Mit der aus dem Oberflächenüberschuß abgeleiteten Gleichung wurden entsprechende Modellberechnungen durchgeführt, die die mit Assoziation und Heterogenität verbundenen Effekte illustrieren. Die Gleichung wurde für die experimentellen Daten der Alkoholadsorption aus Benzol undn-Heptan an Kieselgel überprüft.相似文献