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21.
Electronic properties of model quantum-dot structures in zero and finite magnetic fields 总被引:1,自引:0,他引:1
H. Saarikoski E. Räsänen S. Siljamäki A. Harju M.J. Puska R.M. Nieminen 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(2):241-252
We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral
dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional
theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method.
The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions
which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic
field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability
of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained
for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking
solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed.
Received 16 October 2001 and Received in final form 17 January 2002 相似文献
22.
对Sn-C60薄膜进行紫外可见光吸收,X-射线衍射和扫描电镜的测定结果显示,薄膜样品紫外可见光吸收的两个短波段吸收峰比纯C60薄膜的吸收峰显著下降,说明Sn-C60薄膜的电子光吸收跃迁为间接跃迁,能带中有杂质能级的存在;样品的X射线衍射峰则对应于面心立方结构;扫描电镜结果显示薄膜为纳米级颗粒组成。 相似文献
23.
24.
W. Gao M. Li R. Klie E.I. Altman 《Journal of Electron Spectroscopy and Related Phenomena》2006,150(2-3):136-149
Oxide catalysts are frequently used to convert toxic species to environmentally benign molecules, and to prevent the formation of toxic species in the first place. In this paper, growth and characterization of model oxide systems employed in both approaches is discussed. An example of the former approach is the selective catalytic reduction (SCR) of NO emitted from power plants by NH3, which employs tungsten and vanadium oxides supported on the anatase polymorph of TiO2. To model SCR catalysts, epitaxial titanium, vanadium and tungsten oxide films were grown using molecular beam epitaxy and magnetron sputtering. Two different anatase orientations were grown on LaAlO3 substrates and their interactions with vanadia were characterized. On LaAlO3 (0 0 1), anatase exposed a (4 × 1) reconstructed (0 0 1) surface. Vanadia lifted the reconstruction and at 1 ML a (1 × 1) surface with mostly V5+ was observed. Continued V2O5 growth led to loss of order, but at high temperatures epitaxial VO2 could be grown; vanadia behaved similarly on anatase films on LaAlO3 (1 1 0). Results suggested that the monolayer is pseudomorphic with O adsorption oxidizing the surface V to 5+, since the anatase structure cannot accommodate more bulk oxygen, only a monolayer can be pseudomorphic and have only V5+. Thus the vanadia monolayer has unique structural and chemical properties that can help explain why vanadia monolayers on TiO2 are much more active than bulk V2O5. For WO3, a series of added row reconstructions were observed as the epitaxial films were reduced. The effect of these structures on surface chemistry was characterized by studying 1-propanol adsorption. The results indicated that the structure of the WO3 surface did not alter its catalytic function but had a strong effect on reaction kinetics. As an example of a system where catalysts prevent the formation of toxic species, the reactivity of oxidized Pd surfaces used in CH4 catalytic combustion were studied. An ordered PdO-like monolayer was found to be less reactive towards CO than adsorbed O on Pd. On the other hand, the PdO layer favored a lower activation energy C3H6 oxidation pathway. The results indicated that Pd oxidation reduces the sticking coefficient of reactive species but once molecules adsorb, the oxide surface can reduce the activation energy for subsequent reaction. 相似文献
25.
T. Kasahara H.S. Park D. Shindo H. Yoshikawa T. Sato K. Kondo 《Journal of magnetism and magnetic materials》2006
Domain wall motion in Mn–Zn and Ni–Zn ferrites with applied magnetic fields is investigated by in situ observations with Lorentz microscopy and electron holography. It is found that both Mn–Zn and Ni–Zn ferrites have a mean grain size of approximately 10 μm and several pores with sizes ranging from 0.2 to 1.1 μm. In situ observations by Lorentz microscopy with an applied magnetic field reveals that in Mn–Zn ferrite, the domain walls move easily across the grain boundary, while in Ni–Zn ferrite, the domain walls move along the grain boundary but are pinned at the grain boundary and pores. From in situ observations of Ni–Zn ferrite by electron holography, it is clarified that domain wall pinning at the grain boundary retards a sensitive increase in magnetic flux parallel to the applied field direction, which is considered to result in high hysteresis loss. 相似文献
26.
27.
Electron beam processing of poly(ethylene terephthalate) (PET) films is found to promote significant changes in the melting heat, intrinsic viscosity and polymer film-liquid (water, isooctane and toluene) boundary surface tension. These properties are featured with several maximums depending on the absorbed dose and correlating with the modification of PET surface functionality. Studies using adsorption of acid-base indicators and IR-spectroscopy revealed that the increase of PET surface hydrophilicity is determined by the oxidation of methylene and methyne groups. Electron beam treatment of PET films on the surface of N-vinylpyrrolidone aqueous solution provided graft copolymerization with this comonomer at optimum process parameters (energy 700 keV, current 1 mA, absorbed dose 50 kGy). 相似文献
28.
X. Yang 《Applied Surface Science》2006,252(10):3647-3657
The room-temperature adsorption and thermally induced processes of propionic acid and pyruvic acid on Ni(1 0 0) have been investigated by electron energy loss spectroscopy (EELS). Computational vibrational analysis of the optimized bidentate structures for acid-Ni model complexes (involving the organic acid and a Ni atom) has been performed by using the two-layer ONIOM method with the Density Functional Theory and used to interpret the vibrational EELS data. Dehydrogenation of the hydroxyl group is found to result in bonding of the carboxylate group in the propionate and pyruvate adspecies to either a single Ni surface atom in a bidentate configuration or two neighbouring Ni atoms in a bridge configuration. Given the similarities in the total energies and related vibrational frequencies obtained by the calculations in the case of pyruvate adspecies, it is difficult to differentiate the alternate adsorption structure, in which the keto O and hydroxyl O atoms are bonded to a Ni atom in a five-member chelate ring configuration. Furthermore, temperature-dependent EELS studies show that both the propionate and pyruvate adspecies could decompose upon annealing to above 400 K and further dissociate to CO adspecies above 550 K and to C and/or O above 600 K. 相似文献
29.
Electron paramagnetic resonance (EPR) investigations has been carried out on the new family of molybdenum doped vanadium sesquioxides (V1−xMox)2−δO3. The oxidation effects were monitored from the rate of paramagnetic V4+ created when the sample is exposed to the air. The effects of the oxidation time, sample temperature, and annealing at 1000 °C under a diluted hydrogen atmosphere on the EPR signal features are analyzed. The V4+ concentration in the oxidized samples is determined and the relaxation effects driven by the conduction electrons are pointed out from the thermal behaviour of the EPR line features. EPR spectra of all the oxidized samples also reveal a small ferromagnetic contribution strongly correlated with the V4+ content. 相似文献
30.