氧合血红蛋白Fe-O2键合态ab initio研究

于2010-11-23批量导入

Iron related emission spectra in InP

This paper presents a detailed PL study of Fe2+ related four zero-phonon(ZP) lines and their related phonon sidebands. Four zero-phonon transitions at approximate to 2800 cm(-1) along with the accompanying phonon sidebands extending down to 2400 cm(-1). There are ta two prominent regions in the phonon sidebands. One is ascribed to coupling to acoustic-type phonons (2700 cm(-1) region), the other is due to coupling to optic-type phonons (2500 cm(-1) region). Beside broad coupling with lattice modes, there are several groups of lines. They are ascribed to resonant modes, impurities induced gap modes and local modes.

Growth of Fe doped semi-insulating InP by LP-MOCVD

The semi-insulating InP has been grown using ferrocene as a dopant source by low pressure MOCVD. Fe doped semiinsulating InP material whose resistivity is equal to 2.0x10(8)Omega*cm and the breakdown field is Beater than 4.0x10(4)Vcm(-1) has been achieved. It is found that the magnitude of resistivity increases with growing pressure enhancement under keeping TMIn, PH3, ferrocene (Fe(C5H5)(2)) flow constant at 620 degrees C growth temperature. Moreover, the experimental results which resistivity varies with ferrocene mole fraction are given. It is estimated that active Fe doping efficiency; eta, is equal to 8.7x10(-4) at 20mbar growth pressure and 620 degrees C growth temperature by the comparison of calculated and experimental results.

Effects of residual C and O impurities on photoluminescence in undoped GaN epilayers

Photoluminescence (PL) was investigated in undoped GaN from 4.8 K to room temperature. The 4.8 K spectra exhibited recombinations of free exciton, donor-acceptor pair (DAP), blue and yellow bands (Ybs). The blue band (BB) was also identified to be a DAP recombination. The YB was assigned to a recombination from deep levels. The energy-dispersive X-ray spectroscopy show that C and O are the main residual impurities in undoped GaN and that C concentration is lower in the epilayers with the stronger BB. The electronic structures of native defects, C and O impurities, and their complexes were calculated using ab initio local-density-functional (LDF) methods with linear muffin-tin-orbital and 72-atomic supercell. The theoretical analyses suggest that the electron transitions from O-N states to C-N and to V-Ga states are responsible for DAP and the BB, respectively, and the electron transitions between the inner levels of the C-N-O-N complex may be responsible for the YB in our samples. (C) 2002 Elsevier Science B.V. All rights reserved.

Fe-57 Mossbauer spectroscopic and magnetic studies of R3Fe29-xVx (R = Y, Ce, Nd, Sm, Gd, Tb, and Dy)

Mossbauer spectra for Fe atoms in the series of R3Fe29-xVx (R = Y, Ce, Nd, Sm, Gd, Tb, and Dy) compounds were collected at 4.2 K. The ratio of 14.5 T/mu(B) between the average hyperfine field B-hf and the average Fe magnetic moment mu(Fe)(MS), obtained from our data, in Y3Fe29-xVx is in agreement with that deduced from the RxTy alloys by Gubbens et al. The average Fe magnetic moments mu(Fe)(MS) in these compounds at 4.2 K, deduced from our Mossbauer spectroscopic studies, are in accord with the results of magnetization measurement. The average hyperfine field of the Fe sites for R3Fe29-xVx at 4.2 K increases with increasing values of the rare earth effective spin (g(J) - 1) J, which indicates that there exists a transferred spin polarization induced by the neighboring rare earth atom.

Mossbauer spectroscopy study of Fe-57 in R3Fe29-xTx (R=Y, Ce, Nd, Sm, Gd, Tb and Dy; T=V and Cr)

Fe-57 Mossbauer spectra for the Fe atoms in the R3Fe29-xTx (R=Y, Ce, Nd, Sm, Gd, Tb, Dy; T=V, Cr) compounds were collected at 4.2 K. The analysis of Mossbauer spectra was based on the results of magnetization and neutron powder diffraction measurements. The average Fe magnetic moments at 4.2 K, deduced from our data, are in accord with magnetization measurements. The average hyperfine field of Tb3Fe29-xCrx (x=1.0, 1.5, 2.0, and 3.0) decreases with increasing Cr concentration, which is also in accordance with the variation of the average Fe magnetic moment in the Tb3Fe29-xCrx compounds.