N=81近球形141Nd和142Pm核高自旋态能级结构

本论文首先介绍了原子核高自旋态研究的一般概况以及其物理解释的基本理论，然后介绍了在束Y谱学及其实验技术。在此基础上分析和讨论了141Nd和142Pm核的高自旋态实验研究。利用能量为75-95 Mevl0F束流，通过反应128Te（19F，5ny)142Pm研究了双奇核142Pm的高自旋态能级结构。实验中进行了丫射线激发函数和Y-Y符合测量。建立了限Pm核高自旋态能级纲图，位于前人建议的一个2毫秒、8-同质异能态之上。由测量的丫射线激发函数和Y一Y符合关系，澄清了一个67微秒同质异能态及其衰变混乱的指定，本论文把67微秒同质异能态及其衰变指定给了142Pm，建议此同质异能态的激发能为2828.5 keV，推断此同质异能态的自旋宇称为13-。在本实验研究的同时，有人利用133Cs（13C，4n）142Pm反应报道了一个建立在2毫秒、8-同质异能态之上的142P亩高自旋态能级纲图；除了相应Y跃迁的多极性有较大差别外，他们报道的瞬Pm高自旋态能级纲图与我们建立在67微秒同质异能态上的基本一致。根据能级结构的系统性，识别了四个两准粒子态，一个为g7/2质子空穴耦合h11／2中子空穴激发，另外三个是h11／2质子藕合h11／2中子空穴多重态成员。根据经验壳模型计算建议了几个新建的关键能级的组态。67微秒同质异能态的组态被建议为一个四空穴态（πg_(7/2)~(-1)d_(5/2)~(-2)vh_(11/2)~(-1)）_(13)-。通过130Te（16O，5nγ）141Nd反应布居了14tNd的高自旋态能级。对反应产生的在束丫射线进行了γ射线单谱和γ-γ符合测量。基于γ-γ符合关系，对原来的141Nd的高自旋态能级纲图做了很大修改，建立了14lNd核高自旋态能级纲图。新观察到了一个由八条γ射线组成的长E2级联跃迁，并指定给了141Nd。基于实验测量的γ跃迁各向异性，建议了141Nd部分能级的自旋值。根据经验壳模型和粒子震动祸合理论，用一个h11／2价中子空穴祸合142Nd核芯晕态激发定性地解释141Nd的能级结构，新发现的长E2级联跃迁很可能涉及两个hu/2质子激发。

134Ba、135La高自旋态能级结构研究

本论文介绍了利用在束γ谱实验技术研究原子核高自旋态的基本理论知识，描述了在束实验的实验技术和方法。分析和讨论了134Ba和135L。核高自旋态能级结构的特性。利用在束丫潜实验技术，通过艰离子融合蒸发反应IOB＋l 28Te分别由IP3n和3n反应道布居了l34Ba和135La核的高自旋激发态。实验中采用9套带有BGo反康抑制的HPGe探测器进行了γ-γ-t符合测盘。推于γ-γ符合关系，丫射线的相对强度和各向异性度等测量结果分别建立了囚彻和哪La核的能级纲图。对于134Ba核，比较N=78的同中子素链的负宇称能级幻i构的系统性，发现激发能位于4142keV，Jn值为11-的能级很可能是与136Ce具有相似内泉结构特征的相似态。对于哪La核，在hw≈O.40MeF附近，观测到基于πh11/2质子轨道点的负宇称份的带交叉。比较N＝78同中子素链能级结构的系统性，建议该带交义是由一对h11/2；准质子发生转动顺排造成的。在高自旋态处，观测到只有很弧M1跃迁，SignatLll’e劈裂很小的I＝1负宇称带，根据系统性建议该带足建众在πh11/2⑧（vh11/2）2组态上的γ≈60°的扁椭形变带。

140Pr核高自旋态能级结构研究

本论文从内容上可以分为两大部分：第一部分：主要介绍原子核高自旋态研究的一般概况以及其物理解释的基本理论，然后介绍在束γ谱学及其实验技术，最后是介绍分析和处理实验数据的方法。第二部分：对近球形核l40Pr高自旋态进行的在束γ研究。这一部分是本文的重点。在对N＝82闭壳附近的奇A核和奇奇核如：141Nd、142Pm、l43Nd等研究中发现，它们的激发态具有典型的单粒子运动特征，并利用壳模型理论对它们的能级进行了很好的解释，对这一区域的典型的单粒子运动特征有必要进行深入地研究。由此，本论文利用在束γ谱学方法，通过130Te（14M，4n）熔合蒸发反应在束流能量55-65MeV范围内研究了双奇核140Pr的高自旋态能级结构。实验用十二台息G0（AC）HPGe探测器进行了γ射线的激发函数、γ射线单谱和γ-γ-t符合测量。基于上述实验测量，本工作首次建立了包括27个新能级和42条新y跃迁的刚Pr高自旋能级纲图，并且根据测量的ADO系数建议了140Pr部分能级的自旋值。根据140Pr周围双奇核结构的系统性，对它的部分高自旋能级的组态进行了讨论。在本工作之前，S.G.Hussein等人用140Pr（d,t）和140ce（p，nγ）反应研究了140Pr的低位能级结构；K.H.Schedl等人测量了140Pr两个同质异能态的寿命，而在同质异能态以上140Pr的在束丫谱学信息还是空白。

Ferrimagnetic and semiconducting CaCu3Fe2Sb2O12 by first principles

CaCu3Fe2Sb2O12 is mechanically stable, thermodynamically stable at pressures above 18 GPa. Both GGA and GGA + U methods predict that it is a ferrimagnetic semiconductor with Fe3+ in high spin state (S = 5/2). The coupling of Fe-Cu is antiferromagnetic, while that of Cu-Cu is ferromagnetic. The calculated total spin moment is 6.17 mu(B).

Observation of Slow Magnetic Relaxation in Discrete Dysprosium Cubane

A discrete dysprosium cubane has been prepared and structurally characterized Slow relaxation of magnetization in this complex is observed, which may stimulate further investigations into the dynamics of magnetization in lanthanide clusters with different topologies.

Structure and magnetic properties of new compounds CdYFeWO7

The solid solutions of CdYFeWO7, which are cubic pyrochlores of the type A(2)B(2)O(7), have been prepared and their structures were determined using Ab initio method. Rietveld refinement of the powder XRD data showed that CdYFeWO7 adopted cubic (Fd-3m) structure, while oxides crystallized in a defect-pyrochlore structure where both O (48f) and O'(8b) sites were partially occupied, and the frustrated cations sublattice precluded long range ordering of Fe/W in the pyrochlore structure. Charge distribution analysis also suggested incomplete occupation of different oxygen sites, thus the compound was non-stoichiometric, with the formula CdYFeW0.982O6.94, Magnetic measurements were carried out to find that Fe ions were in the high spin trivalent state. Curie Weiss paramagnetism down to similar to 5 K and the characteristic superposition between FC and ZFC suggested spin liquid rather than spin glass state.

Surface-enhanced resonance Raman spectroscopy and spectroscopy study of redox-induced conformational equilibrium of cytochrome c adsorbed on DNA-modified metal electrode

The redox-induced conformational equilibrium of cytochrome c (cyt c) adsorbed on DNA-modified metal electrode and the interaction mechanism of DNA with cyt c have been studied by electrochemical, spectroscopic and spectroelectrochemical techniques. The results indicate that the external electric field induces potential-dependent coordination equilibrium of the adsorbed cyt c between its oxidized state (with native six-coordinate low-spin and non-native five-coordinate high-spin heme configuration) and its reduced state (with native six-coordinate low-spin heme configuration) on DNA-modified metal electrode. The strong interactions between DNA and cyt c induce the self-aggregation of cyt c adsorbed on DNA. The orientational distribution of cyt c adsorbed on DNA-modified metal electrode is potential-dependent, which results in the deviation from an ideal Nernstian behavior of the adsorbed cyt c at high electrode potentials. The electric-field-induced increase in the activation barrier of proton-transfer steps attributed to the rearrangement of the hydrogen bond network and the self-aggregation of cyt c upon adsorption on DNA-modified electrode strongly decrease the interfacial electron transfer rate.

Investigation of thermal unfolding process of cyanic adduct of horseradish peroxidase by Fourier transform infrared and circular dichroism spectrometry

Detailed circular dichroism(CD) and Fourier transform infrared (FTIR) studies have been carried out to monitor thermal unfolding of horseradish peroxidase isoenzyme C(HRP) inhibited by CN(HRP-CN). The results suggest that HRP-CN is quite different from native HRP with different spin states of Fe of heme and different coordinated states. Cyanide becomes the sixth ligand of Fe(I) of heme and the hydrogen-binding network is destroyed partly at the same time, which cause the drastic decrease of thermal stability of HRP. The FTIR and Soret-CD spectra analysis demonstrate that during the heating process there is an intermediate state(I') which has both partly destroyed secondary and tertiary structures of native HRP, then it is the appearance of protein aggregation state(A) after fully unfolding. The unfolding pathway thus can be shown as follows: I -->I'-->U -->A.

Cyclic voltammetric and in situ Fourier transform infrared spectroelectrochemical studies on the reaction of Cd2+ on the plussian blue/platinum modified electrode

Plussian blue(PB)/Pt modified electrode Tvas studied in the CdCl2 electrolyte solution by cyclic voltammetry and in situ FTIR spectroelectrochemistry. It was found that Cadmium ion was capable of substituting the high-spin iron of PB in an electrochemically induced substitution reaction and hexacyanoferrate cadmium (CdHCF) can be formed in the PB film. But PB and CdHCF in mixture film showed their own electrochemistry properties without serious effect on each other. The mechanism of substitution reaction has been given in detail.

Structures and vibrational spectra of C-2 and LaC2+ clusters

C-2 and LaC2+ were studied using Hartree-Fock(HF), B3LYP (Becke 3-paremeter-Lee-Yang-Parr) density functional method, second-order Moller-Plesset perturbation (MP2) and coupled cluster singles and doubles with non-iterative triples(CCSD(T)) methods. The basis set employed was LANL1DZ. Geometries, vibrational frequencies and other quantities were reported. The results showed that for C-2, all the methods performed well for low spin state (singlet), while only HF and B3LYP remained so for high spin state (triplet). For LaC2+, four isomers were presented and fully optimized. The results suggested that linear isomers with C-infinity v and D-infinity h symmetries were predicted to be saddle points on the energy surface for all the methods, while for isomers with C-2 upsilon and C-s symmetries, they were local minima except C-2 upsilon at B3LYP level, and were isoenergetic at HF, MP2 and CCSD(T) levels, near isoenergetic at B3LYP level. From the differences between HOMO and LUMO, it is also known that the isomers with C-2 upsilon and C-s symmetries offer the largest values and therefore correspond to the most stable structure. For La-C bond lengths, B3LYP gives the shortest, the order is B3LYP

Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory

LaC3n+ (n = 0, 1, 2) clusters have been studied using B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional method. The basis set is Dunning/ Huzinaga valence double zeta for carbon and [2s2p2d] for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge binding isomers with C-2 upsilon symmetry, the other two are Linear chains with C-infinity upsilon symmetry. Meanwhile, two spin states for each isomer, that is, singlet and triplet for LaC3+, doublet and quartet for LaC3 and LaC32+, respectively, are also considered. Geometries, vibrational frequencies, infrared intensities, and other quantities are reported and discussed. The results indicate that at some spin states; the C-2 upsilon symmetry isomers are the dominant structures, while for the other spin states, linear isomers are energetically favored. (C) 1998 John Wiley & Sons, Inc.

Theoretical investigation of small lathanum carbide clusters

LaC2+, LaC22+, LaC3 and LaC3- clusters have been studied using B3LYP density functional method. Four isomers with C-2v, C-s, C-infinity v and D-infinity h symmetry were presented for LaC2+ and LaC22+. Meanwhile, two spin states, namely, singlet and triplet for LaC2+, doublet and quartet for LaC22+ were considered The results indicated that ring isomers with C-2v and C-s symmetry are the most stable for La-C2(+) at both spin states and for LaC22+ at quartet state. Whereas for LaC22+ at doublet state, linear isomer with C-infinity v symmetry is energetically favored, For LaC3 and LaC3- clusters,, three isomers have been presented for each cluster, that is, two ring isomers with C-2v symmetry ( in one of them, La forms two single bonds with two carbons, and in another, La forms a double bond with carbon), and one linear isomer with C-infinity v symmetry. The results revealed that the ring isomer in which La forms two single bonds with carbons is the lowest in energy.

STUDIES ON THE SYNTHETIC, STRUCTURAL, ELECTRICAL, AND MAGNETIC-PROPERTIES OF THE NEW LAYERED OXIDES LN(2)MCO(2)O(7) (LN=SM, GD, M=SR, BA)

Three new oxides Ln(2)MCo(2)O(7) (Ln = Sm, Gd; M = Sr, Ba) have been synthesized in solid state reaction method. The powder X-ray diffraction spectra show that they are all isostructural with Sr3Ti2O7. The electrical resistivities in the temperature range 300-1100 K show that they are all semiconductors, and a transition to metals is observed at 1053, 1053, and 573 K for Sm2SrCo2O7, Gd2SrCo2O7, and Sm2BaCo2O7, respectively. The magnetic suspectivities of Gd2SrCo2O7 in the temperature range 300-673 K fit the Curie-Weiss law well. A plateau is observed in the curves of Sm(2)MCo(2)O(7) (M = Sr, Ba) which is attributed to the configuration state change of Co(III) from low spin to high spin. (C) 1995 Academic Press, Inc.

VALENCE STATE EQUILIBRIA BETWEEN COBALT AND MANGANESE IONS AND MAGNETIC-PROPERTIES OF LACO0.9MN0.1O3

According to the thermodynamic equilibria between the low spin state Co(III) (t2g6e(g)0) ion and the high spin state Co3+ (t2g4e(g)2) ion and between the cobalt and manganese ions with different valence state and spin state, an approximate semiempirical f

Direct Detection of the Asteroidal YORP Effect

The Yarkovsky-O'Keefe-Radzievskii-Paddack effect is believed to alter the spin states of small bodies in the solar system. However, evidence for the effect has so far been indirect. Here we report precise optical photometric and radar observations acquired over four years of a small near-Earth asteroid (54509) 2000 PH5. We find the asteroid has been continuously increasing its rotation rate omega over this period by domega/dt = (2.0+/- 0.2) x 10-4 deg/day2. We simulated the close Earth approaches from 2001-2005, showing that gravitational torques cannot explain the observed spin-rate increase. Dynamical simulations also suggest that 2000 PH5 may reach a rotation period of ~20 seconds towards the end of its expected lifetime