三组元声子晶体中的缺陷态

运用基于平面波的超元胞方法，研究作为缺陷引入的第三组元材料(四氯化碳、水)对二维二组元声子晶体(水/水银，四氯化碳/水银)带结构的影响.结果表明，二组元声子晶体在引入第三组元点缺陷/线缺陷后，在原来的带结构中会出现缺陷态/带，原带隙的位置、宽度变化不大；缺陷态/带频率主要受第三组元材料物性参数的影响；这些缺陷态都是局域化的.因此，在具有宽带隙的二组元体系中引入适当的第三组元点缺陷/线缺陷，让缺陷态/带频率落在二组元体系的带隙中，就可以形成特殊的滤声态/波导态.声子晶体的这一特性对于声波/弹性波的传播和新的声学应用具有重要意义. 关键词： 声子晶体 三组元 点缺陷 线缺陷     

声子晶体中的声谷态输运

如同自旋电子学中的自旋,固体中的能谷自由度可视为新的信息载体,从而用于未来的电子器件设计。最近,作者将谷态的概念引入到声子晶体中,揭示其涡旋属性并建立激发选择定则。有趣的是,声谷态可由外部声场直接激发,并通过探测声子晶体内外的声场分布展示其极化特性。这种涡旋手性锁定的谷输运将为人们提供全新的声波操控方式。考虑到声和物质的相互作用,也可预期谷涡旋态的其它新奇应用,如旋转操纵微颗粒等。进一步研究发现,存在两类拓扑非平庸的声谷霍尔相,它们之间的界面可以支持拓扑保护的边缘态。研究表明,该边缘态具备各种新颖的性质,如谷选择性激发、边界拐弯抗反射等。     

量子隧道态-声子耦合系统的变分法研究

本文采用变分法研究了量子隧道态-声子耦合系统的基态能量。发现:系统的基态可以用位移态及位移-压缩态这两种变分态描述,且随着耦合强度的增加,稳定的基态将由位移态向位移-压缩态转变。本文给出这种转变的相图。 关键词：     

183Au核高自旋态转动带结构研究

通过重离子熔合蒸发反应和在束核谱学实验方法研究了奇A 核¹⁸³Au的高自旋态能级结构. 扩展并更新了¹⁸³Au的能级纲图. 首次建立了¹⁸³Au的πi_13/2转动带的能量非优先带. 分析并讨论了¹⁸³Au中πh_9/2转动带的能量非优先带和πf^7/2转动带间的相互作用.     

106Ag高自旋态结构

利用能量为60MeV的¹¹B束流, 通过¹⁰⁰Mo(¹¹B,5n)¹⁰⁶Ag熔合蒸发反应布居¹⁰⁶Ag的高自旋态, 用15台带BGO反康的HPGe探测器进行在束γ谱学测量. 通过γ-γ符合矩阵开窗分析和DCO比值分析, 建立了¹⁰⁶Ag新的能级纲图, 增加了26条新的γ跃迁和10条新能级. 通过与其相邻同位素奇奇核的系统比较, 对¹⁰⁶Ag的4条转动带的组态及结构性质进行了初步讨论.     

126Cs的高自旋态能级结构

利用融合蒸发反应¹¹⁶Cd(¹⁴N,4n)¹²⁶Cs布居了¹²⁶Cs的高自旋态.观测到了100多条新的γ跃迁和相应的能级,建立了双奇核¹²⁶Cs由9个转动带构成的能级纲图.尝试性地指定了大部分能级的自旋和宇称以及各转动带的Nilsson单粒子组态.极大地丰富了已有的实验结果.     

声子气的黏度

声子是介电固体中导热过程的主要载体,研究声子的黏性对正确预测纳米材料中的非傅里叶导热等现象有着重要意义.本文从热质理论出发,基于涨落耗散理论导出了声子气黏度的表达式:ηh=hv/3πλα,其中ηh表示声子气的黏度,v_a为声子平均频率,λ为声子波长,α为材料热扩散系数。预测了单晶硅在300 K时的声子气黏度,其参考值为4.8×10~(-9)Pa·s。并且与基于声子水动力学模型和气体动理论模型的声子气黏度结果进行比较,发现本文模型的结果比声子水动力学模型的结果大2个量级,而比动理论模型小5个量级。     

N重旋转对称的二维准晶电子态与声子态的简并性

通过相似变化矩阵,对具有N重旋转对称的二维准晶系统的哈密顿量和动力学矩阵进行对角约化。当N为偶数时,电子态与声子态中有(N-2)/(N+2)是双重简并,而4/(N+2)是非简并;当N为奇数时,电子态与声子态中有(N-1)/(N+1)是双重简并,而2/(N+1)是非简并。利用群论方法得到相同的结论。 关键词：     

局域共振型声子晶体中的缺陷态研究

本文以二维固体局域共振声子晶体为例,对次波长区域缺陷态的实现机理及其特点进行了探讨.众所周知,工作于次波长区域的声子晶体可以用有效媒质理论来描述,其色散关系对其构成单元的排列结构并不敏感,因而使得共振型声子晶体的带结构难以被其构成单元的局域空间无序所打破.本文发现共振型声子晶体在其带隙附近的色散关系可由共振单元间的长程相互作用来理解.基于这一理解,对目前文献中提出的两种实现局域态的方法进行了研究,结果表明缺陷态的引入正是通过打破这种长程相互作用来实现的.另外,在此理解的基础上,通过引入非各向同性"缺陷"共振单元,实现了纵波与横波导波模式的分离.     

N=Z原子核64Ge可能存在的三轴形变

γ=?30? 的三轴形变,这是三轴形变的极限.本文重点讨论N=Z核64Ge可能存在的三轴形变,给出了基于为寻找核态可能存在的三轴形变,用对力-形变-转动频率自洽推转壳模型对锗和硒同位素进行了总转动能面计算.计算是在四极形变(β2,γ)网格中进行的,且十六极形变β4可变.在锗同位素中发现了由64Ge的三轴、66Ge的扁椭...     

Multiplet splitting patterns exhibited by the first row transition metal oxides in X-ray photoelectron spectroscopy

High resolution photoelectron spectra from transition metal ions in TiO₂, V₂O₅, VO₂, V₂O₃, MnO, Mn₂O₃, MnO₂, Cr₂O₃, FeO, CoO, NiO, CuO, Cu₂O, FeSrO₃, and Cu doped CaTiO₃ were re-examined using a constrained curve fitting approach. Effective fits of the multiplet splitting present could be attained for the oxides with unfilled 3d bands if multiple final states were assumed. The type of transitions implied, also suggest the classification of these oxides during core level photoelectron emission as either; Mott–Hubbard (V₂O₅, VO₂, V₂O₃, Cr₂O₃, and FeO), intermediate (MnO, Mn₂O₃, and MnO₂) or charge transfer type compounds (FeSrO₃, CoO, NiO, CuO and Cu doped CaTiO₃). These transitions along with relationships defining the splitting energy with respect to the total spin and binding energy are discussed.     

Transition strengths and shapes of 2-qp bands in 74Se and 76Kr

The lifetimes of the states of −ve parity 2-qp bands of N=40 nuclei ⁷⁴Se and ⁷⁶Kr were measured. The transition strengths and quadrupole moments, obtained from the lifetimes, show a large collectivity of such bands in both the nuclei. The alignment frequencies were calculated from Woods-Saxon cranking model. Previously suggested quasi proton nature of band 5 and 6 of ⁷¹Se were argued to be based on quasi neutron excitations. The total Routhian surface calculations suggest triaxial shapes with large +ve and −ve values of triaxiality parameter γ after proton and neutron alignments in these bands respectively.     

Spectroscopic and ab initio characterization of the conformational states of the bis(perfluoro‐ ethanesulfonyl)imide anion (BETI−)

Ab initio calculations were combined with infrared and Raman studies to spectroscopically distinguish the two conformers of the BETI⁻ or bis(perfluoroethanesulfonyl)imide anion, [N(SO₂C₂F₅)₂]⁻, as was previously done for [N(SO₂CF₃)₂]⁻, the TFSI⁻ anion. BETI⁻ is predicted to exist, as does TFSI⁻, in two conformational states of C₂ and C₁ symmetries, the former being more stable by about 6 kJ mol⁻¹. This conformational isomerism produces weak Raman splittings that can be resolved only at low temperatures. Thus, solutions of LiBETI with glymes cooled down to 113 K exhibit a very intense Raman doublet at ∼745–740 cm⁻¹ characteristic of a quenched conformational equilibrium between the C₂ and C₁ conformers. Annealing of the (G3)₂:LiBETI solvate, where G3 is triglyme, leads to an ordered crystalline phase with all the anions in the C₂ conformation, as in the reference salt Me₄NBETI. This conclusion cannot be extended to all the systems in which the BETI⁻ anion interacts weakly with the cation, however, since the diglyme solvate, (G2)₂:LiBETI, contains both C₁ and C₂ anion conformers (in 2:1 ratio) at low temperatures independent of the sample's thermal history. The conformational splittings are larger in infrared, as illustrated by two absorption bands at 601 and 615 cm⁻¹ associated with the C₂ and C₁ anion conformers, respectively. It is possible to follow the relative intensities of these bands in a LiBETI solution with diglyme above room temperature up to 387 K. The C₂ conformer is found to be more stable than C₁ by 4.7 ± 0.7 kJ mol⁻¹. Copyright © 2006 John Wiley & Sons, Ltd.     

76Se的低自旋新能级及其晕带能级结构的讨论

分别用反康谱仪和两个高纯锗探测器进行了单谱和符合谱测量,研究了⁷⁶Br的衰变.用⁷⁵As(α,3n)⁷⁶Br和⁷⁶Se(p,n)⁷⁶Br二种核反应生成了⁷⁶Br核.实验结果证实了以前报道的属于⁷⁶Se的能级和γ射线.首次发现了39条新γ射线和15个新能级.基于logft的计算值、所观测到的能态的退激发方式和一些核反应的实验结果,提出了新能级的自旋和宇称.建议了一个新的⁷⁶Br衰变纲图.用在束γ谱学方法所观测到的高自旋态,对正宇称晕带和在角动量投影壳模型框架下的计算结果进行了比较.     

New feature in the Auger peak of adsorbed oxygen

Recent joint theoretical and experimental investigations of Auger core-core-valence spectra of alkali adatoms on simple metals have revealed that such technique is capable to ascertain contributions from different adsorption environments in the signal [M.I. Trioni, S. Caravati, G.P. Brivio, L. Floreano, F. Bruno, A. Morgante, Phys. Rev. Lett. 93 (2004) 206802]. Consequently, to verify if such an effect is present also for other chemical species, we study theoretically the KLV transition of oxygen either as a bulk impurity or as an adsorbate in/on Al and Ag (jellium-like). We make use of the Fermi golden rule in which the matrix elements of the interaction are calculated within DFT. We verify that the relevant physical quantity of this phenomenon is the excited local density of states (LDOS), calculated within a region centered on the core ionized atom. The Auger rate for oxygen in Ag bulk displays a single asymmetric peak, while for adsorbed oxygen a second smaller feature at lower energies, and very close to the first one, appears. This unexpected result follows from the removal of the degeneracy of the m quantum number of the 2p states of oxygen at the surface. It is only displayed on the electronically less dense metal (Ag), but not on Al.     

Phonon spectra of clean and Ni-terminated diamond (111) surfaces: An ab-initio study

The phonon densities of states (ph-DOSs) of clean and Ni-terminated C(111) surfaces with 1 × 1 and 2 × 1 surface structures were investigated using ab-initio density functional perturbation theory. The ph-DOSs showed vibrational spectra associated with the surface structures of C(111) and Ni/C(111). Further analyses of various surface phonon modes were performed to identify vibrational features involving the surface atoms of C(111) and Ni/C(111). These features provide important information for experimentally verifying the formation of a diamond bulk-like structure at Ni/C(111), as suggested in a previous study.     

Dynamics of Pd monomers and dimers adsorbed on the (001) surfaces of strongly correlated nickel oxides

The adsorption and diffusion of Pd monomers and dimers on the (001) surfaces of strongly correlated nickel oxides were investigated using density functional theory combined with the on-site Coulomb repulsion U. The results were compared with those of Pd on nonmagnetic MgO(001). For the Pd monomer, the most stable adsorption site was found to be near the surface O atom. The surface diffusion of the Pd monomer occurred by a hopping process over surface hollow sites. The diffusion energy barrier was 0.21 eV, which was lower than that for Pd on MgO(001). In the case of the Pd dimer, the smallest and stable cluster, the most stable adsorption structure had a flat geometry, with both Pd atoms sitting above the neighboring surface O atoms. The surface diffusion of the Pd dimer occurred by rotational and sliding processes, in contrast to that of the Pd dimer on MgO(001). The diffusion energy barriers ranged from 0.33 to 0.36 eV. The values for the surface diffusion of Pd dimers on NiO(001) were lower than those of Pd on MgO(001). This suggests that Pd dimers move more rapidly on NiO(001) than on MgO(001), and that the sintering of Pd clusters closely related to catalytic activities can occur more easily compared to that of Pd on MgO(001).     

偶偶Ge和Se同位素核的形变HF态及负宇称带研究

将具有负宇称的fp轨道空间扩大到包含具有正宇称的1g_9/2轨道,采用修正的表面δ相互作用,对⁶⁴Ge,⁶⁶Ge,⁶⁸Ge,⁷⁰Se,⁷²Se和⁷⁴Se等6个偶偶核做了形变HF计算.得到了基态和一些激发态的解.同时,还用近似角动量投影形变Hartree-Fock(PDHF)方法,对⁶⁴Ge和⁷⁴Se进行了能谱计算,得到其正、负宇称带的解,计算结果与实验谱基本一致.     

Vibrational Analysis of Diethylselenide in the Solid State

The vibrational spectra of crystalline diethylselenide have been measured at 77 k. The comparison with the liquid state spectra has been provided the correlation between the normal motions of the free molecules and those of the molecules in the Bravais unit cell.     

Theoretical and spectroscopic studies of 5‐aminoorotic acid and its new lanthanide(III) complexes

The complexes of cerium(III) and neodymium(III) were synthesized by reaction of the respective inorganic salts with 5‐aminoorotic acid (H₄L) in amounts equal to the metal:ligand molar ratio of 1:3. The structures of the final complexes were determined by means of spectral (IR, Raman, ¹H NMR and ¹³C NMR) and elemental analysis. Significant differences in the IR spectra of the complexes were observed as compared to the spectrum of the ligand. A comparative analysis of the Raman spectra of the complexes with that of the free H₄L allowed a straightforward assignment of the vibrations of the ligand groups involved in coordination. The geometry of H₄L was computed and optimized for the first time with the Gaussian03 program using the B3PW91/6‐311++G**, B3PW91/LANL2DZ, B3LYP/6‐311++G** and B3LYP/LANL2DZ methods. The experimental IR and Raman bands of the ligand were assigned to normal modes on the basis of DFT calculations. The vibrational analysis performed for the studied species, H₄L and its complexes, helped to explain the vibrational behavior of the ligand vibrational modes sensitive to interaction with the lanthanides. The vibrational study gave evidence for the coordination mode of the ligand to lanthanide ions and was in agreement with the other theoretical prediction. Copyright © 2006 John Wiley & Sons, Ltd.