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1.
采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4;光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1);离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1);并得到了 Murrel-Sorbie 函数. 相似文献
2.
3.
The structural properties of polycrystalline silicon films, prepared by plasma enhanced chemical vapor deposition system, with different flow rates of SiH4/SiF4 mixtures at 300 °C were investigated. This study indicates that the low hydrogen coverage on the growing surface, under optimum fluorine radicals, will be leaded to an improvement of crystallized area as compared with case of high hydrogen coverage surface. Moreover, the studies of the role of SiH4 and SiF4 radicals show that the SiH4 radicals are important in the nucleation and growth of grains. However, SiF4 radicals are effective in the structural change of grain boundaries regions and by this way, in the present system, establish the growth of grains under the dominant 〈1 1 0〉 direction. The stress investigation indicates that addition of high flow rate of SiF4 in amorphous film, results in the nearly stress free films. Finally, we found that the changes in g-value reflect the changes in the intrinsic compressive and tensile stress in the both polycrystalline and amorphous silicon films. 相似文献
4.
M. Brando N. Büttgen V. Fritsch J. Hemberger H. Kaps H.-A. Krug von Nidda M. Nicklas K. Pucher W. Trinkl A. Loidl E.W. Scheidt M. Klemm S. Horn 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,25(3):289-298
We present susceptibility, microwave resistivity, NMR and heat-capacity results for Li1-xZnx(V1-yTiy)2O4 with 0 ?
x
? 0.3 and 0 ?
y
? 0.3. For all doping levels the susceptibility curves can be fitted with a Curie-Weiss law. The paramagnetic Curie-Weiss temperatures
remain negative with an average value close to that of the pure compound Θ≈ - 36 K. Spin-glass anomalies are observed in the susceptibility, heat-capacity and NMR measurements for both type of dopants.
From the temperature dependence of the spin-lattice relaxation rate we found critical-dynamic behavior in the Zn doped compounds
at the freezing temperatures. For the Ti-doped samples two successive freezing transitions into disordered low-temperature
states can be detected. The temperature dependence of the heat capacity for Zn-doped compounds does not resemble that of canonical
spin glasses and only a small fraction of the total vanadium entropy is frozen at the spin-glass transitions. For pure LiV2O4 the spin-glass transition is completely suppressed. The temperature dependence of the heat capacity for LiV2O4 can be described using a nuclear Schottky contribution and the non-Fermi liquid model, appropriate for a system close to
a spin-glass quantum critical point. Finally an (
x
/
y
,
T
)-phase diagram for the low-doping regime is presented.
Received 16 March 2001 and Received in final form 30 October 2001 相似文献
5.
A brief account of applications of polarized inelastic neutron scattering in condensed matter research is given. We show that
full polarization analysis is the only tool allowing to discriminate unambiguously between different magnetic modes in various
magnetic materials. We show by means of recent results in the Heisenberg ferromagnet EuS that the effects of dipolar interactions
can be studied on a microscopic scale. Moreover, we have found for the first time indications for the divergence of the longitudinal
fluctuations belowT
c. In the itinerant antiferromagnet chromium we demonstrate that the dynamics of the longitudinal and transverse excitations
are very different, resolving a long standing puzzle concerning the slope of their dispersion. Finally, we show that a measurement
of the polarization-dependent part of the cross section of non-centrosymmetric MnSi proves directly that the chirality of
the magnetic fluctuations is left-handed. 相似文献
6.
P. Murzyn C. R. Pidgeon P. J. Phillips J. -P. Wells N. T. Gordon T. Ashley J. H. Jefferson T. M. Burke J. Giess M. Merrick B. N. Murdin C. D. Maxey 《Physica E: Low-dimensional Systems and Nanostructures》2004,20(3-4):220
We have made direct pump–probe measurements of spin lifetimes in long wavelength narrow-gap semiconductors at wavelengths between 4 and 10 μm and from 4 to 300 K. In particular, we measure remarkably long spin lifetimes, τs300 ps, even at 300 K for epilayers of degenerate n-type InSb. In this material the mobility is approximately constant between 77 and 300 K, and we find that τs is approximately constant in this temperature range. In order to determine the dominant spin relaxation mechanism we have investigated the temperature dependence of τs in non-degenerate lightly n-type Hg0.78Cd0.22Te of approximately the same band gap as InSb, and find that τs varies from 356 ps at 150 K to 24 ps at 300 K. Our results, both in magnitude and temperature dependence of τs, imply that the Elliott–Yafet model dominates in these materials. 相似文献
7.
Miyuki Harada Kentaro Aoyama Mitsukazu Ochi 《Journal of Polymer Science.Polymer Physics》2004,42(22):4044-4052
A liquid‐crystalline epoxy resin was cured at two different temperatures. The phases of the cured systems clearly showed isotropic and nematic polydomain structures, which depended on the curing temperature. The fracture toughness of the systems was measured, and the fracture mechanism was investigated with polarized IR measurements. The nematic polydomain structure system showed considerably higher fracture toughness than the isotropic structure. Moreover, both systems exhibited a reorientation of the network chains near the fracture surface during the fracture process, and the region of the network reorientation in the nematic polydomain structure system was larger than that in the isotropic structure system. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 4044–4052, 2004 相似文献
8.
Atsuhiro Fujimori Mikako Ishitsuka Hiroo Nakahara Eisuke Ito Masahiko Hara Kaname Kanai Hisao Ishii Yukio Ouchi Kazuhiko Seki 《Journal of Polymer Science.Polymer Physics》2004,42(12):2329-2336
Photopolymerization of cadmium 10,12-pentacosadiynoate (CdDA) in Langmuir–Blodgett (LB) films, with the molecular packing well arranged by moderate preannealing, was investigated with near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. Greenish films of polydiacetylene with an absorption wavelength of 705 nm were obtained through the photopolymerization of preannealed monomer LB films, and this resulted in an extended π-conjugate system based on the well-ordered monomer in a two-dimensional arrangement. The electronic structures of the polydiacetylenes were found to be correlated to the variation of the molecular arrangements in the films from the changes in the NEXAFS spectra through photopolymerization in the LB films. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2329–2336, 2004 相似文献
9.
Shigeyuki Toki Igors Sics Benjamin S. Hsiao Syozo Murakami Masatoshi Tosaka Sirilux Poompradub Shinzo Kohjiya Yuko Ikeda 《Journal of Polymer Science.Polymer Physics》2004,42(6):956-964
The molecular orientation and strain‐induced crystallization of synthetic rubbers—polyisoprene rubber, polybutadiene rubber, and butyl rubber [poly(isobutylene isoprene)]—during uniaxial deformation were studied with in situ synchrotron wide‐angle X‐ray diffraction. The high intensity of the synchrotron X‐rays and the new data analysis method made it possible to estimate the mass fractions of the strain‐induced crystals and amorphous chain segments in both the oriented and unoriented states. Contrary to the conventional concept, the majority of the molecules (50–75%) remained in an unoriented amorphous state at high strains. Each synthetic rubber showed a different behavior of strain‐induced crystallization and molecular orientation during extension and retraction. Our results confirmed the occurence of strain‐induced networks in the synthetic rubbers due to the inhomogeneity of the crosslink distribution. The strain‐induced networks containing microfibrillar crystals and oriented amorphous tie chains were responsible for the ultimate mechanical properties. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 956–964, 2004 相似文献
10.
E.‐A. McGonigle J. J. Liggat R. A. Pethrick S. D. Jenkins J. H. Daly D. Hayward 《Journal of Polymer Science.Polymer Physics》2004,42(15):2916-2929
For as‐extruded amorphous and biaxially orientated polyester films based on poly(ethylene terephthalate), poly(ethylene naphthalate), and copolymers containing poly(ethylene terephthalate) and poly(ethylene naphthalate) moieties, permeability, diffusion, and solubility coefficients are interpreted in terms of chain mobility. The influence of polymer morphology is determined by comparison of the data for as‐extruded amorphous sheets and materials produced with different biaxial draw ratios. The crystallinities of the samples were assessed using differential scanning calorimetry and density measurements. Changes in mobility at a molecular level were investigated using dielectric spectroscopy and dynamic mechanical thermal analysis. The study, in conjunction with our earlier work, leads to the conclusion that the key to understanding differences in gas transport is the difference in local chain motions rather than in free volume. This was illustrated by the permeability results for He, Ar, N2, and O2 in the range of polyesters. However, the permeability of CO2 was found to require alternative explanations because of polymer–penetrant interactions. For biaxially oriented samples, the differences in diffusivity are not only due to differences in local chain motions, but also additional constraints resulting from the increased crystallinity and chain rigidity—which also act to hinder segmental mobility. The effectiveness of the reduction in permeability in the biaxially oriented films is consequently determined by the ability of the polymer chains to effectively align and form crystalline structures. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2916–2929, 2004 相似文献