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61.
X. Wu A.K. Ray 《The European Physical Journal B - Condensed Matter and Complex Systems》2001,19(3):345-351
The electronic and geometric structures of bulk PuO2 and its (110) surface have been studied using a periodic model within the generalized gradient approximation (GGA) of density
functional theory (DFT). The sixty core electrons of the Pu atom have been represented by a relativistic effective core potential
and scalar relativistic effects have been incorporated on the valence orbitals. For bulk PuO2, we predict an equilibrium lattice constant of 10.10 a.u. and a cohesive energy of 17.28 eV, in good agreement with experimental
data. For the (110) surface, upon relaxation, the distance between the top layer and the next layer is found to decrease by
0.12 ?, i.e. 5.3% of the corresponding interlayer distance in the bulk. The distance between the two oxygen atoms on the top layer is
found to increase by 0.15 ?, i.e. 5.6% of the corresponding bulk value. The small surface relaxation energy of 0.268 eV per unit cell indicates the fair stability
of this surface. The effective charges on Pu and O atoms show that the chemical bonding in this system is not purely ionic.
Together with the metallic feature of the density of states (DOS) on the surface, the effective charge distribution provides
some basis for understanding surface reactivity and corresponding support for catalysis.
Received 16 June 2000 相似文献
62.
Strong ultraviolet and violet photoluminescence from Si-based anodic porous alumina films 总被引:5,自引:0,他引:5
J.H. Wu X.L. Wu N. Tang Y.F. Mei X.M. Bao 《Applied Physics A: Materials Science & Processing》2001,72(6):735-737
We have investigated photoluminescence (PL) from Si-based anodic porous alumina films formed by real-time controlled anodization
of electron-beam evaporated Al films. As-anodized samples show three strong PL bands at 295, 340, and 395 nm. These bands
blueshift and their intensities decrease after the samples are annealed. When the annealing temperature increases to 1000 °C,
the blueshift becomes specially pronounced and meanwhile the structures of the films develop toward crystalline Al2O3. Based on discussions on the thermal annealing behaviors of the PL and PL excitation spectra, we suggest that optical transitions
in oxygen-related defects, F+ (oxygen vacancy with one electron) centers, are responsible for the observed ultraviolet and violet PL.
Received: 24 July 2000 / Accepted: 24 February 2001 / Published online: 3 May 2001 相似文献
63.
荧光法对光诱导野生型肌红蛋白和突变体(D44K)去氧的对照研究 总被引:1,自引:0,他引:1
用荧光法对光诱导野生型肌红蛋白(Mb)和突变体(D44K)去氧的过程进行对照研究。发现430nm是研究Mb(WT)和Mb(D44K)光照去氧的最佳激发波长。430nm激发时,Mb(D44K)在597.9nm和628.8nm处出现两个荧光发射峰,不同于Mb(WT)仅在597nm处出现一个荧光发射峰。经研究证明,628.8nm处荧光峰是Mb3 -H2O型中的H2O峰。光照也使此峰的荧光强度下降,但比去氧的速率慢。研究发现,597nm处Mb(D44K)的荧光效率比Mb(WT)的荧光效率低。传能实验表明Mb表面44位氨基酸由天冬氨酸突变为赖氨酸后,不影响Mb(D44K)中色氨酸和酪氨酸残基传递给铁卟啉的荧光效率,但使Mb(D44K)中色氨酸和酪氨酸残基的荧光效率变高。 相似文献
64.
We report electron tunneling spectroscopy studies on single crystalline FeSi sample performed for the case of homogeneous tunnel junction (TJ) contacts and for the case of counter electrodes made from Pt-Rh alloy. Our results reveal that while the tunneling spectroscopy in the configuration with Pt-Rh tip is preferably sensitive to the d-partial density of states (DOS) and to the indirect energy gap, the FeSi-FeSi type of TJ yields spectroscopic information on the c-partial DOS and on the direct gap in FeSi. 相似文献
65.
In this work, we aimed to examine the spin-polarized electronic band structures, the local densities of states as well as the magnetism of ZnMnTe- and CdMnTe-diluted magnetic semiconductors (DMSs) in the ferromagnetic phase, and with 25% of Mn. The calculations are performed by the recent ab initio full potential augmented plane waves plus local orbitals (FP−L/APW+lo) method within the spin-polarized density-functional theory and the local spin density approximation. We have determined the exchange splittings produced by the Mn d states: Δx(d) and Δx(pd), and we found that the effective potential for the minority spin is more attractive than that for the majority spin. Also, we show the nature of the bonding from the charge spin-densities calculations, and we calculate the exchange constants N0α and N0β, which mimics a typical magneto-optical experiment. The calculated total magnetic moment is found to be equal to 5μB for both DMSs. This value indicates that every Mn impurity adds no hole carriers to the perfect ZnTe and CdTe crystals. Furthermore, we found that p–d hybridization reduces the local magnetic moment of Mn and produces small local magnetic moments on the nonmagnetic Te, Zn and Cd sites. 相似文献
66.
M2AlC phases, where M is a transition metal, are layered ternary compounds that possess unusual properties. In this paper, we have calculated the elastic properties of M2AlC, with M=Ti, V, Cr, Nb and Ta, by means of ab initio total energy calculations using the projector augmented-wave method. We have derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M2AlC aggregates. We have estimated the elastic modulus of Cr2AlC with 357.7 GPa while the values of all other phases are in the range 309±10 GPa. We suggest that this can be understood based on the calculated bond energies for the M-C bonds. Furthermore, our results indicate a profound elastic anisotropy of M2AlC even compared to materials with a well-established anisotropic character such as α-alumina. Finally, we have estimated the Debye temperatures of M2AlC from the average sound velocity. 相似文献
67.
68.
Y. Al-Douri 《Solid State Communications》2004,132(7):465-470
The full-potential band-structure scheme based on the linear combination of overlapping nonorthogonal local-orbital (FPLO) is used. The crystal potential and density are represented as a lattice sum of local overlapping nonspherical contributions. The energetic transitions of BN of zinc-blende and wurtzite structures are calculated using the band structure scheme. The energy gap at ambient pressure is found to be indirect for the two structures. The structural properties of two structures of BN are (obtained from the total energy calculations) and the total density of states are calculated. The phase transition parameter of BN is investigated. The ionicity character of BN has been calculated to test the validity of our recent models. The results are in reasonable agreement with experimental and other theoretical results. 相似文献
69.
70.
Metalloproteins are a category of biomolecules in which the metal site is usually the locus of activity or function. In many cases, the metal ions are paramagnetic or have accessible paramagnetic states, many of which can be studied using NMR spectroscopy. Extracting useful information from 1H NMR spectra of highly paramagnetic proteins can be difficult because the paramagnetism leads to large resonance shifts (~400 ppm), extremely broad lines, extreme baseline nonlinearity, and peak shape distortion. It is demonstrated that employing polychromatic and adiabatic shaped pulses in simple pulse sequences, then combining existing sequences, leads to significant spectral improvement for highly paramagnetic proteins. These sequences employ existing technology, with available hardware, and are of short duration to accommodate short nuclear T1 and T2. They are shown to display uniform excitation over large spectral widths (~75 kHz), accommodate high repetition rates, produce flat baselines over 75 kHz while maintaining peak shape fidelity, and can be used to reduce spectral dynamic range. High‐spin (S = 5/2) metmyoglobin, a prototypical highly paramagnetic protein, was used as the test molecule. The resulting one‐dimensional (1D) pulse sequences combine shaped pulses with super‐water elimination Fourier transform, which can be further combined with paramagnetic spectroscopy to give shaped pulses with super‐water elimination Fourier transform–paramagnetic spectroscopy. These sequences require, at most, direct current offset correction and minimal phasing. The performance of these sequences in simple 1H 1D, 1D NOE, and two‐dimensional NOESY experiments is demonstrated for metmyoglobin and Paracoccus denitrificans Co2+‐amicyanin (S = 3/2), and employed to make new heme hyperfine resonance assignments for high‐spin metBjFixLH151–256, the heme sensing domain of Bradyrhizobium japonicum FixL. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献