BeH,H2和BeH2的分子结构和势能函数

用二次组态相关(QCISD)和密度泛函(B3LYP)方法,选用6-311++g(d,P),6-311++g(3df,3pd)和D95(3df,3pd)基组对H2,BeH和BeH2:分子的结构进行优化.得到它们的基态电子态分别为H2(1∑g),BeH(2∑)和BeH2(1∑g),BeH2:分子的稳定构型为D∞h构型.采用最小二乘法拟合出BeH和H2分子的8参数Murrell-Sorbie函数,在此基础上推导出光谱数据和力常数;由多体项展式理论导出BeH2分子的分析势能函数.H+BeH生成BeH2(D∞h)分子存在较深的势阱,容易生成H-Be-H络合物分子.反应Be+H2+-HBeH,△H=-1.4654 eV,是放热反应.     

BeH2((X)1∑+g)与H2S((X)1A1)分子的结构与解析势能函数

运用单双取代二次组态相关(QCISD)方法,在6-311++G(3df,3pd)基组水平上,对BeH2和H2S分子的结构进行了优化计算,得到基态BeH2分子的稳定结构为D∞h构型,电子态为为(X)1∑g+,平衡核间距RBeH=0.13268nm,RHH=0.26536 nm,键角∠HBeH=180.0°、离解能De=6.283383 eV和基态振动频率v1,v2,v3;同样方法得到了基态H2S分子的稳定结构为C2v构型,电子态为(X)1A1,得到了平衡核间距RHS=0.13357 nm,RHH=0.193155nm,键角∠HSH=92.6166°,离解能De=11.45901 eV和基态振动频率v1,v2,v3;用多体项展式理论推导了基态BeH2和H2S分子的解析势能函数,其等值势能图准确再现了基态BeH2和H2S分子的结构特征及其势阱深度与位置.     

自由基分子BeH外电场特性

本文采用量子力学从头算方法,运用密度泛函B3LYP方法在6-311G基组水平上对不同外加电场(-0.02—0.02 a.u.)下自由基分子BeH基态的稳定电子结构进行了计算,研究了外电场对BeH分子键长、能量、电荷分布、能级分布、能隙及红外光谱的影响规律.结果表明,随着H→Be方向外电场的增加,分子键长、原子电荷值、偶极矩以及红外强度递减;而能量、能隙和振动频率递增.另外,随着反向电场(Be→H)的增加,能量较大幅度升高.     

BeH，BeD，BeT分子基态(X2Σ+)的结构与势能函数

采用量子力学从头算方法，运用二次组态相互作用QCISD(T)/aug-cc-pVTZ和电子相关单双耦合簇CCSD(T)/6-311++G(3df，2pd)研究了BeH，BeD，BeT分子基态的结构与势能函数，计算出了这些分子的光谱数据(ω_e，ω_eχ_e，B_e，α_e，D_e)，结果与实验光谱数据吻合较好.这表明上述分子基态的势能函数可用经修正的Murrell-Sorbie+c₆函数来表示. 关键词： BeH BeD BeT分子基态 分子结构 势能函数     

BeH,H2和BeH2的分子结构和势能函数

用二次组态相关(QCISD)和密度泛函(B3LYP)方法, 选用6-311++g(d,p), 6-311++g(3df,3pd)和D95(3df,3pd)基组对H₂, BeH和BeH₂分子的结构进行优化. 得到它们的基态电子态分别为H₂(¹Σ_g), BeH(²Σ)和BeH₂(¹Σ_{g 关键词： BeH 2}')" href="#">BeH₂ 2')" href="#">H₂ 二次组态相关(QCISD) 势能函数     

基于YBCO/STO的频率电调特性研究

对铁电材料SrTiO3(STO)薄膜的介电性质及其在微波器件特别是高温超导滤波器频率调节方面的应用进行了研究.在相关理论分析和软件仿真计的基础上的计算,获得了电调微带线谐振器的频率调节范围等电特性与器件结构参数的关系.我们采用YBCO作为STO薄膜的驱动电极,使用脉冲激光沉积的方法制备了叉指结构的电调薄膜.利用微波近场显微镜测量了电场对STO薄膜的介电性质的影响.     

BeH,BeD,BeT分子基态(X~2Σ~ )的结构与势能函数

采用量子力学从头算方法,运用二次组态相互作用QCISD(T)/aug-cc-pVTZ和电子相关单双耦合簇CCSD(T)/6-311 G(3df,2pd)研究了BeH,BeD,BeT分子基态的结构与势能函数,计算出了这些分子的光谱数据(ωe,ωeχe,Be,αe,De),结果与实验光谱数据吻合较好。这表明上述分子基态的势能函数可用经修正的Murrell-Sorbie c6函数来表示.     

直流法测试薄膜热导的数值模拟研究

薄膜的热导率是薄膜热学性能的最重要参数之一, 相对于多数文献的二维或三维测试结构, 本文采用一维双端支撑悬臂梁结构研究了薄膜热导率的测试方法. 悬臂梁包含上层的兼做加热电阻及测温电阻的金属条和下层的待测试薄膜. 利用一维热传导方程推导并获得了在直流电流加热条件下, 悬臂梁的温升分布(Δ T)及加热电阻两端电压增量(Δ U) 表达式与薄膜热导率之间的关系. 采用ANSYS有限元软件仿真了不同仿真参数时的Δ T及Δ U, 仿真结果与温升表达式计算结果符合得很好. 与常用的3倍频率法(3ω) 薄膜热学性能测试方法相比, 一维悬臂梁直流法测试结构及手段较为简单且可以获得更为精确的结果.     

Ne-BeH体系的相互作用势和能级结构的理论研究

本文对Ne-BeH体系采用单双迭代(包括非迭代三重激发)耦合簇理论CCSD(T)方法,对Be , H 和 Ne原子采用aug-cc-pVQZ基组和3s3p2d1f1g中心键函数.利用非线性最小二乘法拟合该理论水平下的相互作用能,得到了Ne-BeH弱相互作用体系在冻结BeH键长情况下的二维的全程势能面,在 和 处存在一全局最小值-34.43607 .利用该势能面,计算了Ne-BeH体系的J=0-9的能级结构.以期对Ne-BeH的相关的实验和理论研究提供必要的参考和借鉴.     

Ne-BeH体系的相互作用势和能级结构的理论研究

本文对Ne-BeH体系采用单双迭代(包括非迭代三重激发)耦合簇理论CCSD(T)方法,对Be , H 和 Ne原子采用aug-cc-pVQZ基组和3s3p2d1f1g中心键函数.利用非线性最小二乘法拟合该理论水平下的相互作用能,得到了Ne-BeH弱相互作用体系在冻结BeH键长情况下的二维的全程势能面,在 和 处存在一全局最小值-34.43607 .利用该势能面,计算了Ne-BeH体系的J=0-9的能级结构.以期对Ne-BeH的相关的实验和理论研究提供必要的参考和借鉴.     

NH3与BeH2反应机理的密度泛函理论研究

金属-N-H体系储氢材料在放氢反应过程中往往伴随着NH_3的释放,且NH_3会对材料的储放氢性能产生重要影响.采用密度泛函理论当中的杂化密度泛函(B3LYP)方法,6-311G(d,p)基组水平上对NH_3与BeH_2的微观反应机理进行了理论计算分析,对得到的中间体和过渡态进行频率计算和内禀反应坐标(IRC)分析,以判断中间体和过渡态的正确性和相互连接关系.使用QCISD方法在6-311G(d,p)基组水平对各驻点的单点能进行计算,给出能量信息.计算结果表明:BeH_2与NH_3主要以摩尔比为1:2进行反应,分两步氢取代过程,生成产物Be(NH_2)_2和2H_2.反应所释放的H_2中两个H原子分别来源于BeH_2和NH_3,反应的关键是脱氢,主要在于克服N—H键断裂所需能量.相比较而言从NH_3中脱氢比从—NH_2中脱氢较易.     

Structural and optical properties of Au-implanted ZnO films

The structural and luminescence related optical behaviours of Au ion implanted ZnO films grown by magnetic sputtering and their post implantation annealing behaviours in the temperature range of 100-700 °C have been investigated. Optical absorption and transmittance spectra of the films indicate that band edge of Au-implanted ZnO has shifted to high energy range and optical band gap has increased, because the sharp difference of thermal expansion induces the lattice mismatch between ZnO and SiO₂. PL spectra reveal that UV and visible luminescence bands of ZnO films can be improved after thermal annealing due to recovery of defects and Au ions incorporation. Importantly, green luminescence band of 530 nm has been only observed in the Au-implanted and subsequently annealed ZnO films and it enhances with the increasing annealing temperature, which can be related to Au atoms or clusters in ZnO films. Furthermore, X-ray photoelectron spectroscopy measurements reveal that the Au⁰ is dominant state in Au implanted and annealed ZnO films. Possible mechanisms, such as optical transitions of Au atoms or clusters and deep level luminescence of ZnO, have been proposed for green emission.     

XPS and SIMS characterisation of TiOxNy solar absorber films

Solar thermal collectors have been prepared with thin TiO_xN_y films deposited using ion beam assisted deposition, on Si and Cu substrates. The films are amorphous and x and y were controlled by altering the O₂/N₂ ratio in the gas source. After annealing at temperatures of 200 – 400 °C, films have been depth profiled using Secondary Ion Mass Spectrometry. Profiles reveal the degradation of the film, particularly for films on Cu substrates, by migration of the substrate atoms through the films, to the sample surface. In general, films with x<1 and y>1 show improved temperature stability, ultimately at the expense of a reduced transmission window. Contrary to previous suggestions in the literature, the degradation mechanism initially involves the formation of a nitrogen rich phase, rather than an oxide at the film surface. On copper substrates, the nature of the films and of this phase, formed by diffusion of the substrate atoms, have been investigated by X-ray photoelectron spectroscopy (XPS). These investigations reveal complex behaviour in the early stages of film failure, with the suggestion that the initial films, at least near the surface, are two phase, and the reaction layer mixes the TiO_xN_y with some Ti replacement by ions from the Cu substrate.     

Synthesis of epitaxial silicon carbide films through the substitution of atoms in the silicon crystal lattice: A review

A review of recent advances in the field of epitaxial growth of SiC films on Si by means of a new method of epitaxial substitution of film atoms for substrate atoms has been presented. The basic statements of the theory of the new method used for synthesizing SiC on Si have been considered and extensive experimental data have been reported. The elastic energy relaxation mechanism implemented during the growth of epitaxial SiC films on Si by means of the new method of substitution of atoms has been described. This method consists in substituting a part of carbon atoms for silicon matrix atoms with the formation of silicon carbide molecules. It has been found experimentally that the substitution for matrix atoms occurs gradually without destroying the crystalline structure of the matrix. The orientation of the film is determined by the “old” crystalline structure of the initial silicon matrix rather than by the silicon substrate surface only, as is the case where conventional methods are used for growing the films. The new growth method has been compared with the classical mechanisms of thin film growth. The structure and composition of the grown SiC layers have been described in detail. A new mechanism of first-order phase transformations in solids with a chemical reaction through an intermediate state promoting the formation of a new-phase nuclei has been discussed. The mechanism providing the occurrence of a wide class of heterogeneous chemical reactions between the gas phase and a solid has been elucidated using the example of the chemical interaction of the CO gas with the single-crystal Si matrix. It has been shown that this mechanism makes it possible to grow a new type of templates, i.e., substrates with buffer transition layers for growing wide-band-gap semiconductor films on silicon. A number of heteroepitaxial films of wide-band-gap semiconductors, such as SiC, AlN, GaN, and AlGaN on silicon, whose quality is sufficient for the fabrication of a wide class of micro- and optoelectronic devices, have been grown on the SiC/Si substrate grown by solid-phase epitaxy.     

Optical permittivity,thermo-optical and electrical properties of nickel oxide nanostructures with heavy cupper doping

In this research, physical properties of nickel oxide nano-structured layers doped with various amount of Cu atoms (20–60 at.%) is studied using spray pyrolysis method on the glass substrate. The FESEM images show formations of nanostructures of about 20–60 nm and the XRD patterns show layers have a polycrystalline cubic structure nature with (111) as the preferred direction that its intensity reduces as the doping density increases. Analyzing transmittance UV. Vis spectra shows the variations of optical band gap of the samples are due to occurrence of doping atoms and quantum confined effects. Optical permittivity of different doped films have been compared using new numerical method and show the prominent effect of doping percent to real and imaginary parts of electrical permittivity. Also Hall effect results shows that Cu atoms substituted by Ni atoms sites play as acceptor atoms in the crystalline lattice. Finally, thermo-optical properties of the films have been studied using Nd–YAG laser illumination.     

An in-situ study of structure and magnetic properties of Fe films on the sulphur passivated Ge(100) surface at 150°C

Ultra-thin Fe films have been grown on the sulphur passivated Ge(100) surface at 150°C. The growth, structure and the magnetic properties of the thin films were studied with LEED, AES, angle resolved AES and in-situ magneto-optical Kerr effect measurements. For the first five monolayers of Fe, no long-range order was observed . However, angle resolved AES data suggest that local order occurs with a small fraction of the Fe atoms adsorbed on bcc sites. For thicker Fe films, the growth becomes ordered. A comparison of the present study and with a previous study of the growth of Fe on sputter cleaned Ge(100)(2×1) surface, shows that sulphur passivation effectively prevents Fe–Ge intermixing. During the Fe deposition process, most of the sulphur atoms migrate to the growing surface, thus acting as surfactants. The presence of sulphur at the surface also affects the growth and magnetic properties of the thin films.     

Molecular dynamics simulations of atomic assembly in the process of GaN film growth

Molecular dynamics simulations using a Coulomb–Buckingham potential have been used to investigate the process of wurtzite GaN films growth, including the appearance of films in early stage, regulation of growth, structure of the surface and the dynamic features. The simulations show that the N atoms and Ga atoms are absorbed on the lattice of substrate and take on a distinct sandwich structure. Time evolution of the mean square displacements and diffusion coefficient of the deposited atoms are observed, the results show that the clusters will become stable with the increase of time steps and the atoms reach the initial stable state after 25 ps; N atoms reach the equilibrium positions more quickly than Ga atoms. It is proved by radial distribution function and the ratio of vacancy of every deposited layer that the crystalline characters of the films will become better as the time steps increase and weaker from bottom to top.     

Doping of ZrO2 by ion mixing

The morphology and structure of ZrO₂ films grown in steam-water medium on an ion-doped surface of zirconium and its E110 and E635 alloys have been studied. It has been found that the properties of oxide films are determined mostly by the conditions of ion-implantation doping at large oxidation times. It has been shown by the example of samples doped simultaneously with Al, Fe, Mo, and Y that the formation of a multiphase oxide film occurs due to the diffusion redistribution of implanted atoms during oxidation.     

On the determination of the long-range form of the interatomic potential from quasi-bound levels

Calculations have been made on the quasi-bound (QB) vibrational levels of BeH and HgH to test the hypothesis that the position of such levels provides an accurate method of determining the form of the long range part of the interatomic potential and the dissociation energy. It is found that if the potential is required to join the spectroscopic RKR potential at some point r _sp then it is only for low J values that the positions of the QB levels are sensitive to the long range part of the potential. It is concluded that the available data on BeH and HgH does not allow an accurate estimate of the long range potential.