Al2O3Hx(x=1—3)分子团簇的结构与光谱研究

用密度泛函理论(DFT)的B3lyp方法在6-311++g(d,p)水平上对Al₂O₃H_x(x=1—3)分子的几何构型, 电子结构, 振动频率等性质进行了系统研究. 并给出了它们可能基态结构的总能量(E_T), 零点能(E_z), 摩尔热容(C_v), 标准熵(S), 原子化能(ΔE_m), 垂直电离能(IP)及垂直电子亲和能(E_A). Al₂O₃H和Al₂O₃H₂分子可能的基态的几何构型都为平面结构. Al₂O₃H₃的两个可能为基态的几何构型都是在立体Al₂O₃(D_3h)的几何结构基础上加三个氢原子构成. 这三个分子的能量最低结构为Al₂O₃H(²A′)C_s, Al₂O₃H₂(¹A′) C_s, Al₂O₃H₃ (²A) C₁.     

Al掺杂的尖晶石型LiMn2O4的结构和电子性质

采用基于密度泛函理论的第一性原理方法, 在广义梯度近似(GGA)和GGA+U方法下对尖晶石型LiMn₂O₄及其Al掺杂 的尖晶石型LiAl_0.125Mn_1.875O₄晶体的结构和电子性质进行了计算. 结果表明: 采用GGA方法得到尖晶石型LiMn₂O₄是立方晶系结构, 其中的Mn离子为+3.5价, 无法解释它的Jahn-Teller 畸变. 给出的LiMn₂O₄能带结构特征也与实验结果不符. 而采用GGA+U方法得到在低温下的LiMn₂O₄和其掺杂 体系LiAl_0.125Mn_1.875O₄的晶体都是正交结构, 与实验一致. 也能明确地确定Mn的两种价态Mn³⁺/Mn⁴⁺的分布并且能够说明Mn³⁺O₆的z方向有明显的Jahn-Teller 畸变, 而Mn⁴⁺O₆则没有畸变. LiMn₂O₄的能带结构与实验比较也能够符合. 采用GGA+U方法对Al掺杂体系的LiAl_0.125Mn_1.875O₄的研究表明, 用Al替换一个Mn不会明显地改变晶体的电子性质, 但可以有效地消除Al³⁺O₆ 八面体的Jahn-Teller畸变, 从而改善正极材料LiMn₂O₄的性能, 这与电化学实验的观察结果相一致.     

红宝石Cr3+:Al2O3的电子云延伸效应及压力对电子云延伸效应影响(英文)

本文以Cr³⁺自由离子的3d电子径向波函数为基础,对Cr³⁺:Al₂O₃中的电子云延伸效应进行了理论研究,引入了电子云延伸效应系数κ,得到了Cr³⁺:Al₂O₃中Cr³⁺离子的最优化3d电子径向波函数.并研究了压力对电子云延伸效应系数κ的影响.     

四态叠加多模叠加态光场|Ψe(4),Ⅲ〉q的等阶N次方Y压缩

根据量子力学的线性叠加原理,构造了由多模偶相干态与多模虚偶相干态组成的第Ⅲ种四态叠加多模叠加态光场态|Ψ_e⁽⁴⁾,Ⅲ〉_q的等阶N次方Y压缩特性.结果发现:1) 当压缩阶数N=4m,(m=1,2,3,…)时,态|Ψ_e⁽⁴⁾,Ⅲ〉_q恒处于等阶数N-Y最小测不准态;2) 当压缩阶数N=4m′+2,(m′=0,1,2,…)时,在(θ₁-θ₂),q,R_j,r₁,r₂等取不同的组合定值下,态|Ψ_e⁽⁴⁾,Ⅲ〉_q可分别呈现出等阶N次方Y压缩效应与"半相干态"效应;3) 当压缩阶数N为奇数时,在(θ₁-θ₂),q,R_j,r₁,r₂等取不同的组合定值下,态|Ψ_e⁽⁴⁾,Ⅲ〉_q可呈现出等阶N次方Y压缩效应.     

Investigation of 4H—SiC metal—insulation—semiconductor structure with Al2O3/SiO2 stacked dielectric

Atomic layer deposited (ALD) Al₂O₃/dry-oxidized ultrathin SiO₂ films as high-k gate dielectric grown on the 8° off-axis 4H-SiC (0001) epitaxial wafers are investigated in this paper. The metal-insulation-semiconductor (MIS) capacitors, respectively with different gate dielectric stacks (Al₂O₃/SiO₂, Al₂O₃, and SiO₂) are fabricated and compared with each other. The I-V measurements show that the Al₂O₃/SiO₂ stack has a high breakdown field ( ≥ 12 MV/cm) comparable to SiO₂, and a relatively low gate leakage current of 1× 10^-7 A/cm² at electric field of 4 MV/cm comparable to Al₂O₃. The 1-MHz high frequency C-V measurements exhibit that the Al₂O₃/SiO₂ stack has a smaller positive flat-band voltage shift and hysteresis voltage, indicating less effective charge and slow-trap density near the interface.     

Ni/α-Al2O3催化剂作用下苯甲醚的加氢脱氧

Ni-based catalysts supported on di erent supports (α-Al₂O₃,γ-Al₂O₃, SiO2, TiO₂, and ZrO₂) were prepared by impregnation. Effects of supports on catalytic performance were tested using hydrodeoxygenation reaction (HDO) of anisole as model reaction. Ni/α-Al₂O₃ was found to be the highest active catalyst for HDO of anisole. Under the optimal conditions, the anisole conversion is 93.25% and the hydrocarbon yield is 90.47%. Catalyst characteriza-tion using H₂-TPD method demonstrates that Ni/α-Al₂O₃ catalyst possesses more amount of active metal Ni than those of other investigated catalysts, which can enhance the cat-alytic activity for hydrogenation. Furthermore, it is found that the Ni/α-Al₂O₃ catalyst has excellent repeatability, and the carbon deposited on the surface of catalyst is negligible.     

Gd2O3:Eu3+纳米晶的燃烧合成及光致发光性质

采用柠檬酸作燃烧剂用燃烧合成法制备了Gd₂O₃:Eu³⁺纳米晶.用X射线衍射仪(XRD)、高分辨透射电子显微镜(HRTEM)和荧光分光光度计等对Gd₂O₃:Eu³⁺纳米晶的结构、形貌和发光性能进行了分析.结果表明：不同柠檬酸与稀土离子配比(C/M)制备的样品经800℃ 退火1 h后，均得到了纯立方相的Gd₂O₃:Eu³⁺纳米晶，晶粒尺寸约为30 nm，尺寸分布较窄，其中以C/M=1.0时制备的纳米晶结晶性最好，发光强度最大.Gd₂O₃:Eu³⁺纳米晶主发射峰位置均在612 nm处 (⁵D₀→⁷F₂跃迁)，激发光谱中电荷迁移态发生红移，观察到Gd³⁺向Eu³⁺的有效能量传递.对柠檬酸与稀土离子配比(C/M)对结晶度、发光性质等的影响也进行了分析和讨论.     

Al2O3:V3+晶体局域结构及其自旋哈密顿参量研究

提出了解释掺杂离子局域结构畸变的配体平面移动模型，建立了此模型下晶体微观结构与自旋哈密顿参量之间的定量关系.在考虑自旋与自旋、自旋与另一电子轨道和轨道与轨道作用等微小磁相互作用的基础上，采用全组态完全对角化方法，对Al₂O₃晶体中V³⁺的局域结构和自旋哈密顿参量进行了系统的研究.结果表明，V³⁺掺入Al₂O₃晶体后，上下配体氧平面间距离增大了0.0060 nm.从而成功地解释了Al₂O₃:V³⁺晶体的自旋哈密顿参量.在此基础上，研究了三角晶场下3d²离子自旋哈密顿参量的微观起源.研究发现，自旋三重态对自旋哈密顿参量的贡献是主要的，微小磁相互作用对自旋哈密顿参量的贡献只与自旋三重态有关.     

N2O+离子A2Σ+电子态高振动能级的转动结构分析

利用一束波长为36055nm的激光，通过(3+1)共振多光子电离方法制备纯净的且处于X²Π_1/2，3/2(000)态的N₂O⁺离子，用另一束激光激发所制备的离子到第一电子激发态A²Σ⁺的不同振动能级，然后解离，通过检测解离碎片NO⁺强度随光解光波长的变化，得到了转动分辨的N₂     

多模叠加态|Ψe4,Ⅲ〉q中广义电场分量的N次方H压缩

利用多模压缩态理论,详细研究了由多模偶相干态和多模虚偶相干态的线性叠加所组成的一种新型的四态叠加多模叠加态光场|Ψ_e⁴,Ⅲ〉_q中广义电场分量的等幂次N次方H压缩特性结果表明:1)在腔模总数q与压缩次数N的乘积q·N=4m(m=1,2,3,…)的条件下,态|Ψ_e⁴,Ⅲ〉_q的广义电场分量可恒处于等幂次NH最小测不准态2)在q·N=4m’+2(m’=0,1,2,…)的条件下,当态间的初始相位差(θ₁-θ₂)、各模的初始相位和 φ_j,以及各模平均光子数之总和 R_j²等分别满足一定的取值条件时,态|Ψ_e⁴,Ⅲ〉_q的广义电场分量总可呈现出周期性变化的偶数次的等幂次N次方H压缩效应.     

Growth and magnetism of Ni nanoparticles in Ni/Al2O3/Si or Si3N4 multilayers

We report on the fabrication of Ni/Al₂O₃/Si and textured Ni/Al₂O₃/Si₃N₄ multilayers containing Ni nanoparticles that exhibit significantly improved results. The secondary phases arising from thermal reaction between Ni and Si can be remarkably suppressed with increasing layers of Al₂O₃ and deposition of Ni/Al₂O₃ multilayers on Si₃N₄ substrates. Atomic force microscopy shows the formation of large as well as nanoclusters of Ni when grown on Si, whereas textured Ni nanoparticles are formed on Si₃N₄ substrates. The magnetization measurements on Ni/Al₂O₃/Si containing a single buffer layer of Al₂O₃ shows higher coercivity field with magnetic nanowire-like behavior, whereas with several Al₂O₃ alternate layers almost a superparamagnetic-like behavior is observed. However, significantly improved magnetic hysteresis was observed in textured Ni/Al₂O₃/Si₃N₄ multilayers due to preferred alignment of Ni nanocrystallites.     

Electrical transport and superconductivity in the Al2O3-Bi2Sr1.8Ca1.2Cu2Oy and MgO-Bi2Sr1.8Ca1.2Cu2Oy composites

We have measured the resistivities of Al₂O₃-Bi₂Sr_1.8Ca_1.2Cu₂O_y and MgO-Bi₂Sr_1.8Ca_1.2Cu₂O_y composites with the nominal Bi₂Sr_1.8Ca_1.2Cu₂O_y volume fraction, ₂₂₁₂, ranging from 0.15 to 1.00. For the Al₂O₃-Bi₂Sr_1.8Ca_1.2Cu ₂O_y composites, we find for the samples with ₂₂₁₂≥0.6 that the superconducting transition temperature, T_c, is not disturbed by the addition of Al₂O₃. For ₂₂₁₂<0.3, no zero-resistivity state is observed. For the MgO-Bi₂Sr_1.8Ca_1.2Cu₂O_y composites, T_c is barely disturbed for the samples with ρ₂₂₁₂≥0.7. No superconducting state is observed for the samples with ρ₂₂₁₂<0.35. The variation of (300 K) with ρ₂₂₁₂ indicates a three-dimensional percolating Bi-Sr-Ca-Cu-O matrix occurring at ρ₂₂₁₂≈0.19 and ≈0.15 in Al₂O₃-Bi₂Sr_1.8Ca_1.2 Cu₂O_y and MgO-Bi₂Sr_1.8Ca_1.2Cu₂O_y, respectively. Both resistivity and magnetization measurements suggest that the reactions of Bi₂Sr_1.8Ca_1.2Cu₂O_y with MgO are weaker than with Al₂O₃.     

(1-x)Sr_3Sn_2O_7+xCa_3Mn_2O_7陶瓷合成及其光电性能

为了寻求新的非常规多铁性材料,采用固相合成方法制备具有Ruddlesden-Popper结构的(1-x)Sr_3Sn_2O_7+x Ca_3Mn_2O_7(SSO+CMO)(x=0,0.05,0.10,0.15,0.20)系列陶瓷.通过X射线衍射、紫外可见光谱和磁性测量,发现SSO+CMO陶瓷为单一正交相结构,空间群为A21am.随着掺杂量x的增加,样品的晶胞参数和体积相应地减小;在室温不同频率下,样品的介电常数和介电损耗随着频率增加而减小,且在x=0.1时有弱的铁磁性.     

Mn-Mg共掺杂AlON荧光粉制备及荧光性质

采用固相反应法成功合成了一系列Mn-Mg共掺的Al₂₃O₂₇N₅荧光粉。结果显示煅烧条件和Mn的掺杂浓度对Mn-Mg共掺的AlON荧光粉的制备和发光性质都有重要影响。获得纯相AlON的温度从未掺杂的1 900 ℃下降到10% Mn和10% Mg(摩尔分数)共掺杂的1 800 ℃。晶格参数随着Mn掺杂浓度升高而增加,说明Mn进入了AlON晶格中。未掺杂和Mg单掺以及10% Mn和10% Mg共掺杂样品的发射光谱都含有一个350～600 nm之间的宽带发射。绿光发射归属于Mn的3d电子之间的传输。蓝光发射可能与杂质或Al空位相关。     

Study of the interfacial structure and chemistry of CVD κ-Al2O3/TiC multilayer coatings

This article describes the interfacial regions in CVD grown TiC/κ-Al₂O₃ multilayers. A number of microanalytical techniques were used including HREM, EDX and EELS. Occasionally, the first 50 nm of the alumina layers deposited on the intermediate TiC layers grew as a cubic alumina, heavily faulted, containing small amounts of sulphur (S), maybe as a stabiliser. The presence of slightly rounded TiC (111) facets may act as preferred nucleation sites for the cubic Al₂O₃ phase, with a ‘cube on cube’ orientation relationship. In this way the nucleation of κ-Al₂O₃ is less favourable. After some tens of nanometres the cubic phase cannot be stabilised any longer and the layer continues to grow as κ-Al₂O₃. A number of observations point towards the reaction zone (RZ) being η- and/or γ-Al₂O₃. The diffraction work and the FFT analysis of the HREM images show that the RZ is an fcc phase with a=7.9 Å, which matches with η- and γ-Al₂O₃. The EELS Al fine structure indicate more tetrahedral Al ions than in κ-Al₂O₃, as in η- and γ-Al₂O₃. The RZ contains small amounts of S, as has been reported for γ-Al₂O₃. Due to the structural similarities between η- and γ-Al₂O₃ it was not possible to determine which of these cubic phases is present in the RZ.     

Enhanced luminescence from transparent Ni-doped MgO–Al2O3–SiO2 glass ceramics by Ga2O3 addition

Transparent Ni²⁺-doped MgO–Al₂O₃–SiO₂ glass ceramics without and with Ga₂O₃ were synthetized. The precipitation of spinel nanocrystals, which was identified as solid solutions in the glass ceramics, could be favored by Ga₂O₃ addition and their sizes were about 7.6 nm in diameter. The luminescent intensity of the Ni²⁺-doped glass ceramics was largely enhanced by Ga₂O₃ addition which could mainly be caused by increasing of Ni²⁺ in the octahedral sites and the reduction of the mean frequency of phonon density of states in the spinel nanocrystals of solid solutions. The full width at half maximum (FWHM) of emissions for the glass ceramics with different Ga₂O₃ content was all more than 200 nm. The emission lifetime increased with the Ga₂O₃ content and the longest lifetime is about 250 μs. The Ni²⁺-doped transparent glass ceramics with Ga₂O₃ addition have potential application as broadband optical amplifier and laser materials.     

Effect of P2O5 addition on the structural and spectroscopic properties of sodium aluminosilicate glass

The structural and spectroscopic properties of Na₂O-Al₂O₃-SiO₂-xP₂O₅ glasses（x = 0 to 7 mol%） are investigated.Both Raman and IR spectra reveal that discrete phosphate species([PO₄]^-3,[PO3O_1/2]^-2) with low polymerization degree can be formed in the silicate glass.These phosphate structures scavenge non-bridging oxygen ions and cations from the silicate network,resulting in an increase of the glass transition temperature.According to the Judd-Ofelt intensity parameters（Ω₂,Ω₄,Ω₆） of Er³⁺.the asymmetry of local environment around Er³⁺ becomes higher,and the bond covalency between Er³⁺ and O^2-decreases after P2O5 is introduced.In the emission spectra,photo-luminescence intensity increases with increasing P₂O₅ concentration and the spectra are inhornogeneously broadened,revealing that the ligand electric field around Er³⁺ is dramatically changed,and the glass matrix becomes disordered.     

A12o3钝化及其在晶硅太阳电池中的应用

介绍了A1203的材料性质及其原子层沉积制备方法,详细阐述了该材料的钝化机制（化学钝化和场效应钝化）,并从薄膜厚度、热稳定性及叠层钝化等角度阐释其优化方案．概述了Al203钝化在晶体硅太阳电池中的应用,主要包括钝化发射极及背面局部扩散电池和钝化发射极及背表面电池．最后,对A1203钝化工艺的未来研究方向和大规模的工业应用进行了展望．     

不同退火温度的Al_2O_3:C薄膜热释光和光释光性能

α-Al_2O_3:C晶体的热释光和光释光性能优越,但其制备要求高,需高温和高还原气氛.与α-Al_2O_3:C晶体性能接近的α-Al_2O_3:C陶瓷,热释光峰不单一.本文采用两次阳极氧化法在0.5 mol/L的草酸溶液中5℃恒温制备高度均匀有序的多孔Al_2O_3:C薄膜,主要研究不同退火温度对其热释光和光释光特性的影响.结果表明,经不同温度退火后的Al_2O_3:C薄膜均为非晶结构;不同退火温度的Al_2O_3:C薄膜热释光的主发光峰约在310℃左右,符合通用级动力学模型.600℃退火后的Al_2O_3:C薄膜热释光灵敏度最强,其热释光剂量曲线在1-10 Gy范围内具有很好的线性响应,在剂量10-120 Gy范围内出现超线性响应;在相同的辐照剂量下,随着退火温度的升高(≤600℃)光释光的初始发光强度逐渐增强.不同退火温度的Al_2O_3:C薄膜光释光衰减曲线都呈典型的指数衰减且快衰减速率相比α-Al_2O_3:C晶体显著加快.600℃退火后的Al_2O_3:C薄膜光释光灵敏度最强,其光释光剂量响应曲线在1-200 Gy整体上都具有很好的剂量线性关系.与热释光相比,Al_2O_3:C薄膜的光释光具有更宽的线性剂量响应范围.此研究为Al_2O_3:C薄膜作为光释光辐射剂量材料做出了有益的探索.     

Fixed charge and interface traps at heterovalent interfaces between Si(1 0 0) and non-crystalline Al2O3–Ta2O5 alloys

Characterization by Auger electron spectroscopy (AES) and Fourier transformation infrared spectroscopy (FTIR) confirms (Ta₂O₅)_x(Al₂O₃)_1−x alloys are homogeneous pseudo-binary alloys with increased thermal stability with respect to end member oxides, Ta₂O₅ and Al₂O₃. Capacitance–voltage (C–V) and current density–voltage (J–V) data as a function of temperate show that the Ta d-states of the alloys act as localized electron traps, and are at an energy approximately equal to the conduction band offset of Ta₂O₅ with respect to Si.