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41.
Geng Yun Penghui Cao Jonathan A. Zimmerman Terry J. Delph Harold S. Park 《International Journal of Solids and Structures》2011,48(24):3406-3416
The objective of this paper is to examine the instability characteristics of both a bulk FCC crystal and a (1 0 0) surface of an FCC crystal under uniaxial stretching along a 〈1 0 0〉 direction using an atomistic-based nonlocal instability criterion. By comparison to benchmark atomistic simulations, we demonstrate that for both the FCC bulk and (1 0 0) surface, about 5000–10,000 atoms are required in order to obtain an accurate converged value for the instability strain and a converged instability mode. The instability modes are fundamentally different at the surface as compared to the bulk, but in both cases a strong dependence of the instability mode on the number of atoms that are allowed to participate in the instability process is observed. In addition, the nonlocal instability criterion enables us to determine the total number of atoms, and thus the total volume occupied by these atoms, that participate in the defect nucleation process for both cases. We find that this defect participation volume converges as the number of atoms increases for both the bulk and surface, and that the defect participation volume of the surface is smaller than that of the bulk. Overall, the present results demonstrate both the necessity and utility of nonlocal instability criteria in predicting instability and subsequent failure of both bulk and surface-dominated nanomaterials. 相似文献
42.
Metal/superconductor/semiconductor (Ag/Hg-1212/CdSe) hetero-nanostructures have been fabricated using pulse-electrodeposition
technique and are characterized by X-ray diffraction (XRD), full-width at half-maximum (FWHM) and scanning electron microscopy
(SEM) studies. The junction capacitance of Ag/Hg-1212, Hg-1212/CdSe and Ag/Hg-1212/CdSe heterojunctions is measured in dark
and under laser irradiation at room temperature. The nature of the junction formed and built-in-junction potentials were determined.
The increase in carrier concentration across the junction due to photo-irradiation has been observed. 相似文献
43.
One of the innovative technological directions for the high-temperature superconductors has been persued by fabricating the
heteroepitaxial multilayer structures such as superconductor-semiconductor heterostructures. In the present investigation,
metal/superconductor/semiconductor (Ag/Tl-2223/CdSe) hetero-nanostructures have successfully been fabricated using dc electrodeposition
technique and were characterized by X-ray diffraction (XRD), full-width at half-maximum (FWHM) and scanning electron microscopy
(SEM) studies. The measurement of junction capacitance as a function of biasing voltage was used for the estimation of junction
built-in-potential (V
D) and to study the charge distribution in a heterojunction. The Mott-Schottky plots were measured for each junction in dark
and under the photo-irradiation. The effect of laser irradiation on C-V characteristics of hetero-nanostructure has been studied. 相似文献
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This new study of the vapor-phase infrared and Raman spectra of p-difluorobenzene (h4) and (d4) includes assignments from the high-resolution electronic spectrum, from fluorescence spectra, and one assignment from the two photon electronic spectrum. A new set of frequencies and assignments has been made for the fundamentals of this important intermediate-sized molecule. The most important changes concern the assignments previously made for the lowfrequency au mode (ν8), two members of the b2u class (ν19 and ν20), and one very important change for the lowest frequency fundamental of the b3u (out-of-plane) class (ν30), which has been observed directly in the far infrared. The results are all corroborated by the assignments of the perdeuterated analog where changes in previous assignments of Fermi resonance pairs have also been made. Some interesting differences between the Raman spectra of the vapor and the liquid perproto compounds have not been adequately explained in this study. 相似文献
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Howard E. Zimmerman 《Tetrahedron》1982,38(6):753-758
Over the last 15 years since the introduction of Möbius-Hückel theory, a number of varied questions has accumulated. The most interesting of these deals with the question of whether or not the Möbius-Hückel theory is valid in the SCF and SCF-CI approximation. This paper presents a treatmet which shows that the repulsion and exchange contributions are independent of the Möbius vs Hückel nature of the orbital array. Also it is shown that the one-electron terms are symmetry determined and derive from SCF coefficients. An analytical SCF-CI treatment if given. Several further unanswered questions are also considered. 相似文献