低能电子衍射表面结构分析中引入全局优化算法——遗传算法的研究

将遗传算法(GAs)应用到低能电子衍射(LEED)表面结构分析方法中,编制了Gas-LEED结构自动搜寻的计算程序,并以Pt(111)-p(2×2)O吸附系统为例,获得了具有全局优化特点的结构参数。     

张量低能电子衍射表面结构的自动搜寻：十年来表面结构研究的重要发展

低能电子衍射方法虽然是表面结构研究的有力工具，但由于是一种尝试－修正方法，用来研究复杂表面结构就很难得到确定的结果．经过近１０年来的努力，已经发展起来了张量低能电子衍射结构自动搜寻计算程序包，使研究工作效率得到极大提高．文章对此方法的框架作了简明的介绍     

ATLEED研究6H-SiC(0001)-(3×3)R30°重构表面

低能电子衍射(LEED)对6H-SiC(0001)-(3×3)R30°表面的研究结果表明,该表面有1/3单层的Si原子吸附在T4空位上与第一个SiC复合层中的三个Si原子键接,它们之间的垂直距离为0.171nm.通过对该表面10个非等价垂直入射衍射束的自动张量低能电子衍射(ATLEED)计算,得到“最佳结构”由于表面SiC复合层堆积顺序不同而产生的三种表面终止状态(surface termination)的混合比例为S1∶S2∶S3=15∶15∶70,理论计算与实验I-V曲线比较得到可靠性因子RVHT=0.165,RP=0.142,表明表面生长符合能量最小化的台阶生长机制.     

ATLEED研究6H-SiC(0001)(3~(0.5)×3~(0.5))R30°重构表面

低能电子衍射 (LEED)对 6H SiC(0 0 0 1) (3× 3)R30°表面的研究结果表明 ,该表面有 1/3单层的Si原子吸附在T4 空位上与第一个SiC复合层中的三个Si原子键接 ,它们之间的垂直距离为 0 171nm .通过对该表面 10个非等价垂直入射衍射束的自动张量低能电子衍射 (ATLEED)计算 ,得到“最佳结构”由于表面SiC复合层堆积顺序不同而产生的三种表面终止状态 (surfacetermination)的混合比例为S1∶S2∶S3 =15∶15∶70 ,理论计算与实验I V曲线比较得到可靠性因子RVHT=0 .16 5 ,RP=0 .142 ,表明表面生长符合能量最小化的台阶生长机制     

氮离子轰击钼(001)和钼(110)表面形成的有序结构

用能量为1千电子伏,束流为6微安的氮离子轰击含有痕量碳和氧的钼(001)和钼(110)表面10至15分钟,在俄歇能谱中出现了很强的氮的俄歇峰。从室温直到350℃退火,低能电子衍射观察表明,表面是无序层。样品加热到530℃和650℃之间,在钼(001)表面上得到c(2×2)-氮,p(2×2)-氮和(4(2^1/2)×2^1/2)R45°-氮、氧三种结构的低能电子衍射图;在密堆的钼(110)面得到单一结构的c(7×3)-氮的低能电子衍射图。低能电子衍射图与热脱附密切相关 关键词：     

LEED动力学计算的BSN近似法简介

低能电子衍射(LEED)及其动力学计算,能在0.1A 的误差范围确定表面每个原子的位置,因而是当今最有力的表面结构分析手段.随着表面科学发展,表面结构分析面临着大量的多层表面结构、无序表面结构和复杂表面结构问题.LEED的动力学计算量也日趋繁重,往往超出了目前计算机许可的范围.寻找有效的近似方法是LEED 动力学计算追在眉捷的任务. 超晶格表面(with large-unit-cell super-lattice)和非通约表面(incomnensurate),由于它在材料科学和催化机理上的应用背景,近年来很为人们所重视.然而其结构分析中的庞大计算量又使人望而生畏.如果将每…     

高指数稳定硅表面的低能电子衍射图分析

报道了在系统搜寻稳定硅表面的过程中对四个稳定高指数表面Si(1，1，11)，(1，0，8)，(2，1，2)和(15，1，17)的低能电子衍射(LEED)图进行的分析和结果.这些表面经充分退火后都能给出属于各自表面的LEED图，而不是小面化的，说明它们都是稳定的.从它们的LEED斑点强度分布特征不仅可以推断(15，1，17)是主稳定表面，而(1，1，11)，(1，0，8)和(2，1，2)则是副稳定表面，还能知道这些副稳定表面的原胞结构特征，甚至许多重要细节.从原胞结构特征来看，这些副稳定表面有可能用作生长周期量子线的模板.     

Cs/C(0001)-(2×2)表面结构分析低能电子衍射动力学计算

采用背散射微扰(RSP)、重整化前向散射(RFS)等低能电子衍射(LEED)动力学计算法,计算了Cs/C(0001)-2×2表面的各种可能模型的I-V曲线。将这些曲线与实验曲线拟合,用可靠性因子在这一百多条I-V曲线中搜寻最佳结构。结果排除了Cs原子插入石墨层中和吸附在碳原子顶位的可能。该表面的最可能结构为Cs原子吸附在石墨面上芯位,Cs原子层与C原子层的层间距为2.80?,衬底石墨的结构与其体结构相同。 关键词：     

一种改进的运动学低能电子衍射和数据平均方法在Si(111)3~(1/2)×3~(1/2)-Al表面上的应用

本工作运用运动学低能电子衍射和数据平均方法(KLEED和CMTA),对Si(111)3~(1/2)×3~(1/2)-Al表面的原子结构进行研究。在大的参数范围内对T_4和H模型进行优化后,发现T_4模型与实验符合得更好(R_(VHT)=0.158),并且定出Al原子和最上面六层Si原子的位置。该模型中所有键长相对于体内值的变化都在5％以内。它与由全动力学低能电子衍射(DL-EED)分析得到的模型完全相符。这一成功的应用再次表明改进后的KLEED和CMTA方法是一种简单、实用、可靠的表面结构分析手段,用它对一些很复杂的表面进行结构分析已成为可能。     

用低能电子衍射研究Cu（001）表面吸附碲的表面原子结构

本文提出了一个由低能电子衍射能带理论计算所确-定的,在Cu(001)表面的4重对称空隙上吸附Te原子的吸附层模型。原子层间距d_1=1.633±0.004,d_2=1.943±0.007(膨胀7.6％±0.007)。     

稀土改性的氧化镍基低温乙烷氧化脱氢催化剂活性氧物种的Raman光谱研究

利用共沉淀法制备了几种稀土金属氧化物改性的氧化镍催化剂 ,考察了其乙烷氧化脱氢 (ODE)制乙烯的催化性能 ,讨论了不同稀土金属氧化物掺杂浓度对催化剂催化性能的影响 ,利用Raman光谱技术初步表征反应在该类催化剂上的活性氧物种为Raman谱带出现在 1 0 60cm- 1 的表面双原子超氧物种O-2 ,该谱峰的大小与催化剂的ODE性能有很好的对应关系。     

A Surface Femtosecond Two-Photon Photoemission Spectrometer for Excited Electron Dynamics and Time-Dependent Photochemical Kinetics

搭建了一套研究金属和金属氧化物表面的超快激发态电子动力学和光化学动力学的飞秒双光子光电子能谱仪. 该装置将半球形电子能量分析仪和成像技术相结合,同时测量光电子的能量和角度分布.通过Mach-Zehnder干涉仪测量时间分辨的双光子光电子能谱获得超快激发电子态的动力学信息. 这一功能在Cu(111)上得到了证实. 另外还发展了一个通过实时测量双光子光电子能谱来研究表面光化学的方法,并成功应用到CH₃CH₂OH/TiO₂(110)体系. 研究表明,只有将两种方法结合起来才能正确地研究光诱导的表面激发共振的动力学.     

Infrared cooling properties of cordierite

Cordierite(Mg_2 Al_4 Si_5 O_(18)) is known for its good thermal shock resistance and it is widely used to improve thermal shock properties of materials. We found that cordierite has good infrared heat dissipation performance. This performance provides an additional means of heat dissipation to assist in the cooling of the metal surface. Spectroscopic tests show that cordierite reflects sunlight in the visible range and emits infrared in the far infrared range, making it potential candidate as an infrared radiative cooling material for daytime use.     

配位超分子[Cu(phen)(H2O)2·SO4]的合成、结构及表面光电压光谱

采用水热合成法得到了新颖结构的配位超分子[Cu(phen)(H2O)2.SO4]。通过X射线单晶衍射、红外光谱(IR)、紫外光谱(UV-VIS-NIR)及荧光光谱进行了测定和分析指认结构分析表明:标题化合物中Cu离子的配位模式分为两种,与phen分子中的2个N原子和水分子中2个O原子是通过配位键直接配位的;与硫酸根离子中的2个O原子的配位是采取Cu离子与O原子之间形成氢键,该氢键使Cu离子和硫酸根离子中的2个O原子处于亚配位状态,因此使Cu离子处于扭曲的八面体几何构型中。晶体中存在着大量的氢键将化合物连成了1D双链结构。利用表面光电压光谱(SPS)和场诱导表面光电压光谱(FISPS)研究了化合物的表面光电行为。化合物的SPS在300～800nm范围内呈现出明显的2个正的光伏响应带。FISPS的结果显示化合物呈现出一定的p-型半导体的特征。     

Measurement of the thickness profile of a transparent thin film deposited upon a pattern structure with an acousto-optic tunablefilter

A simultaneous volumetric thickness-profile measurement method based on an acousto-optic tunable filter for transparent film deposited upon pattern structures is described. The nondestructive thickness profilometer prevents the destruction of samples such as one encounters in using a scanning-electron microscope and provides good accuracy. The information on the volumetric thickness profile is obtained through least-squares fitting with a phase model, ?(model)(k)=2kh+? (k, d)+(offset) , which has three unknowns: surface profile h, thickness d, and an indeterminate initial phase offset. Accurate phase information in the spectral domain can be obtained by introduction of the concept of spectral carrier frequency. Experimental results for a metal patterned sample show that the volumetric thickness profile can be determined within an error range of ~10 nm .     

Raman and SERS study on cimetidine–metal complexes with biomedical interest

Cimetidine (cim) is one of the most potent histamine H₂‐receptor antagonists for inhibiting excessive acid secretion caused by histamine; it has been hypothesized that the therapeutic effects can be related to its interactions with metal ions. Raman spectra of the solid cim with Co(II), Cu(II), Ni(II) and Zn(II) metal complexes show that they can adopt two different structures: one is octahedral and the other, with Zn(II), is probably tetrahedral. The octahedral structure appears to be distorted both by the different metal ions as well as by the different anion present. The study was extended to very dilute solutions (ppm range) by using the surface‐enhanced Raman scattering (SERS) technique, mimicking the physiological concentrations of cim and its metal complexes. SERS spectra suggest that, upon the binding of cim to silver colloids, the formation of stable 1:2 cim–metal complexes is excluded, the formation of 1:1 adduct appearing more probable; in this product the metal reaches its total coordination shell by complexion with water molecules. To better explain the binding mechanism of cim to a metal (Ag) surface, we performed theoretical B3LYP calculations on cim alone as well as on cim bonded to an Ag₂ metal cluster in presence of water, observing a sufficiently good agreement between experimental and theoretical wavenumbers. Copyright © 2010 John Wiley & Sons, Ltd.     

Relaxation and thermal vibrations at the NaF(100) surface

The relaxation and the thermal vibrations of the NaF(100) surface are investigated in the temperature range between 25 K and 230 K by means of low-energy electron diffraction (LEED) and a subsequent I(V) structure analysis based on the tensor LEED approach (TLEED). According to the experiments, the NaF(100) surface is not significantly relaxed and has the ideal truncated bulk structure. The thermal vibrational amplitudes of the ions in the topmost layer are significantly enhanced compared to the bulk by a factor of 1.35 ± 0.15 and are equal within the error-bars for Na⁺ and F^? ions. Moreover, the relaxation and the dynamics of the NaF(100) surface are investigated using periodic density functional theory (DFT) calculations using pseudopotentials. In agreement with the experimental findings, the calculated relaxation of the NaF(100) surface is weak with static shifts of the ions of 0.01 Å to 0.02 Å. In the topmost layer, the Na⁺ ions are predicted to be slightly inward shifted, whereas the F^? ions are outward shifted, in accordance to predictions of previous shell-model calculations. A Born Oppenheimer molecular dynamics (BO-MD) simulation of the dynamics at the NaF(100) surface leads to a smaller enhancement of thermal motions of the ions at the surface compared to the experiment.     

A large-area photolithography technique based on surface plasmons leakage modes

An atomic force microscope (AFM) assisted surface plasmons leakage radiation photolithography technique has been numerically demonstrated by using two-dimensional finite-difference time-domain (2D-FDTD) method. With the aid of a metallic AFM tip, particular characteristic of the Kretstchmann configuration to excite surface plasmons (SPs) is utilized to achieve large-area patterns with high spatial resolution and contrast, the photoresist could be exposed with low power laser due to the remarkable local field enhancement at the metal/dielectric interface and the resonant localized SPs modes near the tip. Good tolerance on the film thickness and incident angle has been obtained, which provides a good practicability for experiments. This photolithography technique proposed here can realize large-area, high-resolution, high-contrast, nondestructive, arbitrary-structure fabrication of nanoscale devices.     

Effect of metals on UV-excited plasmonic lithography for sub-50 nm periodic feature fabrication

This paper describes and compares the effect of metal films, such as aluminum (Al) and silver (Ag) on UV-excited two-beam surface plasmon interference nanolithography. A planar four-layer configuration has been employed to study the light intensity distribution on the recording medium. It is observed that high-density sub-50 nm periodic structures were achievable by employing the above-mentioned metal films when interrogated with p-polarized, 364 nm illumination wavelength source. It is found that the obtained periodic feature shows good exposure depth and high contrast when Al is used as a metal film. The initial experimental result of planar four-layer configuration is also presented.     

Propagation of surface plasmon polaritons in anisotropic MIM and IMI structures

Electromagnetic wave propagation through waveguide structures consisting of anisotropic dielectric layers, assisted by surface plasmon-polaritons (SPPs) is theoretically studied. Dispersion relations corresponding to both short range and long range coupled SPP modes in metal/insulator/metal (MIM) and insulator/metal/insulator (IMI) structures, taking into consideration the anisotropy of the insulator, are derived and numerically solved. The dispersion has a prominent dependence on the anisotropy of the dielectric environment. The dependence of propagation on the misalignments of the optic axes of the insulator has also been investigated.