无格点基底表面的杂质分布对分枝状凝聚体的影响

根据含杂质熔融玻璃表面金原子凝聚的实验规律，在原子团簇具有随机的线扩散步长和刚性转动角的特征条件下，建立了含杂质无格点基底表面上改进的杂质限制团簇-团簇(IRCCA)凝聚模型.对团簇的扩散、刚性转动以及凝聚全过程进行了计算机模拟，系统地研究了杂质区域分布情况对分枝状凝聚体诸多特性的影响.结果表明规则分布的杂质对凝聚体生长的影响比随机分布的杂质大，导致杂质规则分布的基底表面上的分枝状凝聚体的数密度更大，分枝状凝聚体的回旋半径，凝聚体平均大小及分形维数更小. 关键词： 薄膜生长 Monte Carlo模拟 分形 杂质     

含杂质无格点基底表面分枝状凝聚体的计算机模拟

根据含杂质熔融玻璃表面金原子凝聚的实验规律，在原子团簇具有随机的线扩散步长和刚性 转动角度的特征条件下，建立了含杂质无格点基底表面的各向异性团簇-团簇凝聚模型，对 团簇的无规扩散、刚性转动以及凝聚全过程进行了计算机模拟，系统地研究了基底表面无规 分布的杂质区域对分枝状凝聚体诸多特性的影响，所得结果与实验事实相符合. 关键词： 薄膜生长 Monte Carlo模拟 分形     

液相基底温度对沉积银原子及其团簇凝聚过程的影响

研究了沉积银原子及其团簇在液相基底(硅油)表面的凝聚过程随基底温度的变化关系.实验结果表明:当硅油基底温度升高时,沉积银原子及其团簇的凝聚过程仍基本符合二阶段生长模型; 样品具有明显的边缘效应,在样品中心区域,凝聚体的覆盖率比边缘的相应值小,样品中心区域的凝聚体覆盖率先随薄膜名义厚度的增加迅速增大,然后逐渐趋于饱和,覆盖率趋于饱和时的膜厚值随基底温度的升高而降低; 对于一定的薄膜名义厚度,硅油基底温度越高,中心区域的凝聚体覆盖率越小.银原子凝聚体的分枝平均长度随基底温度的演化过程也具有类似的规律.对沉积银 关键词： 薄膜 液相基底 分枝状凝聚体 生长模型     

银原子在液体基底上的凝聚特性

研究了沉积在液体基底表面上的银原子的扩散和凝聚特性．实验结果表明：银原子在液体表面先形成准圆形的团族，然后通过无规扩散而逐渐凝聚成具有分枝状的凝聚体．准圆形团簇的平均半径以及凝聚速率均随沉积速率的变化而变化．还提出了一个凝聚速率概率模型，计算结果与凝聚速率的实验曲线相符合． 关键词：     

封面说明

采用气相沉积方法在液相基底表面成功制备了一种具有近似自由支撑的新型铁薄膜系统．该薄膜的生长机制服从所谓的二阶段生长模型：沉积铁原子在液相基底表面首先成核并凝聚成准圆形原子团簇；然后这些原子团簇在液体表面做无规扩散和旋转运动，从而形成分枝状凝聚体(上图)，并随着薄膜名义厚度的增加，分枝状凝聚体逐渐相互连接成网状薄膜，     

金原子在熔融玻璃表面的凝聚特性

研究了沉积在熔融玻璃表面的金原子的扩散、凝聚以及结晶行为.实验结果表明:金原子在胶状的玻璃表面先形成具有特征结构的网状薄膜,其中金原子晶粒直径约为20nm;然后网孔逐渐增大直至薄膜破裂,金原子凝聚成准圆形的团族,其饱和直径约为1.2μm,扩散系数为10^-7—10^-8cm²/s数量级;通过快速且准无规地扩散,准圆形团簇最终凝聚成直径约为50μm的大型分枝状凝聚体 关键词： 薄膜 凝聚 扩散     

具有幂次相互作用的磁性粒子凝聚过程的数值研究

在扩散限制凝聚模型的基础上引入粒子的自旋自由度(包括自旋向上和向下),并假设粒子间存在幂次Ising磁相互作用,采用Monte Carlo方法研究了在不同相互作用力程情况下磁性粒子的分形生长规律.模拟结果表明,当粒子间以反铁磁方式耦合时,凝聚体中的粒子自旋交替凝聚.当粒子间以铁磁方式耦合时,凝聚体中粒子的自旋分布与相互作用力程有关:对于短程作用系统,凝聚体中存在大小不同的自旋畴块,即为铁磁生长;而对于长程相互作用系统,凝聚体中的自旋出现反常分布,即中心区域是近似反铁磁生长的结构,其外围后续生长的粒子却保持 关键词： 幂次相互作用 扩散限制凝聚模型 自旋     

科赫分形基底上受限固-固模型动力学标度行为的数值研究

为分析基底结构对离散生长模型动力学性质的影响, 本文在随机游走指数十分接近而分形维数和谱维数均不相同的科赫格子和科赫曲线分形基底上对受限固-固(restricted solid-on-solid)模型的生长过程进行数值模拟研究. 通过分析表面宽度和饱和表面极值高度的统计行为发现: 随机游走的动力学指数能够对饱和粗化表面的动力学行为起主要贡献. 尽管分形基底具有不同的分形维数和谱维数, 但是在两种分形基底上得到了在误差范围内相同的粗造度指数. 两种分形基底上饱和表面相对生长高度极大(小)值分布分别可以很好的塌缩在一起, 且很好的满足Asym2Sig函数分布.     

分形基底上受限固-固模型动力学性质的数值模拟研究

为了探讨非完整基底结构对生长表面动力学行为的影响,本文在具有相同分形维数而不同谱维数的谢尔宾斯基箭头和蟹状分形基底上对受限固-固(restricted solid-on-solid,RSOS)模型的生长过程进行了大量的数值模拟研究.通过计算表面宽度和饱和表面极值高度的统计行为对生长表面的动力学行为进行了分析.结果表明,分形基底结构对生长表面的动力学行为具有显著的影响.尽管在两种基底上受限固-固模型的表面宽度均表现出很好的动力学标度行为,仍然满足Family-Vicsek标度规律,但由此计算得到的动力学标度指数并不相同.饱和生长表面的极值高度并不能满足三种常用的极值统计分布,即Weibull,Gumbel和Frechet分布,而是能很好地符合Asym2Sig分布.     

动力学晶格蒙特卡洛方法模拟Cu薄膜生长

利用动力学晶格蒙特卡洛方法模拟了Cu薄膜在Cu(100)面上的三维生长过程。模型中考虑了四个动力学过程:原子沉积、增原子迁移、双原子迁移和台阶边缘原子迁移,各动力学过程发生的概率由多体势函数确定。讨论了基底温度、沉积速率及原子覆盖率对Cu原子迁移、成核和表面岛生长等微观生长机制的影响;获得了Cu薄膜的表面形貌图并计算了表面粗糙度。模拟结果表明,随基底温度升高或沉积速率下降,岛的平均尺寸增大,数目减少,形状更加规则。低温时,Cu薄膜表现为分形的离散生长,高温时,Cu原子迁移能力增强形成密集的岛。Cu薄膜表面粗糙度随着基底温度的升高而迅速减小;当基底温度低于某一临界温度时,表面粗糙度随原子覆盖率或沉积速率的增大而增大;当基底温度超过临界温度时,表面粗糙度随原子覆盖率或沉积速率的变化很小,基本趋于稳定。     

Fractal properties of aggregates of metal nanoclusters on solid surface

AFM images are used to determine and analyze fractal characteristics (cluster fraction dimension and lacunarity) of aggregates of Au and Ag nanoclusters on metal films of the same metal produced with the aid of thermal vacuum deposition on mica surface. A fractal dimension of 1.6 that corresponds to typical samples with relatively uniform distribution of nanoclusters on the film surface is in agreement with the mean value calculated from experimental data of Belko et al., who studied the fractal dimension of Au nanoclusters on a different dielectric (quartz) surface. When a compact single aggregate of Au nanoclusters is formed on a certain active center or defect, the fractal cluster dimension decreases to 1.4. The experimental data are compared with the results of existing theoretical models of association of nanoclusters in 2D systems.     

Nucleation,Growth, and Aggregation of Au Nanocrystals on Liquid Surfaces

We report the formation of gold ramified aggregates after deposition of Au on an ionic liquid surface by thermal evaporation method at room temperature.It is observed that the aggregates are composed of both granules and nanocrystals with hexagonal or triangular appearances.The most probable size of the nanocrystals is much larger than that of the granules and it increases with the nominal deposition thickness.The formation mechanism of the granules,nanocrystals and aggregates is presented.     

Effect of gas pressure on the growth of selenium thin films by pulsed laser deposition

The effect of an inert gas pressure on the structure of selenium thin films has been systematically investigated in the pulsed laser deposition process. The ablated material is deposited on Au (111) gold thin films for its characterization by atomic force microscopy (AFM). Analysis of the surface morphology shows that instead of the formation of a uniform Se thin film on top of Au (111) terraces, as it occurs in high vacuum, the film grows as two dimensional ellipsoid shaped aggregates. The size of these Se aggregates increases significantly with the gas pressure and reaches a maximum at pressures of 1.5 Torr, and subsequently decreases with further increase of the gas pressure. This effect is probably due to the fact that the kinetic energy of the impinging species decreases as pressure increases, thus impeding diffusion on the substrate surface. However, further increase in the pressure prevents the Se species from being deposited on the substrate resulting in a decrease in size of the aggregates. PACS 81.07; 68.37.P; 81.16.M     

Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

Both density functional theory calculations and numerous experimental studies demonstrate a variety of unique features in metal supported oxide films and transition metal doped simple oxides, which are markedly different from their unmodified counterparts. This review highlights, from the computational perspective, recent literature on the properties of the above mentioned surfaces and how they adsorb and activate different species, support metal aggregates, and even catalyse reactions. The adsorption of Au atoms and clusters on metal-supported MgO films are reviewed together with the cluster׳s theoretically predicted ability to activate and dissociate O₂ at the Au–MgO(100)/Ag(100) interface, as well as the impact of an interface vacancy to the binding of an Au atom. In contrast to a bulk MgO surface, an Au atom binds strongly on a metal-supported ultra-thin MgO film and becomes negatively charged. Similarly, Au clusters bind strongly on a supported MgO(100) film and are negatively charged favouring 2D planar structures. The adsorption of other metal atoms is briefly considered and compared to that of Au. Existing computational literature of adsorption and reactivity of simple molecules including O₂, CO, NO₂, and H₂O on mainly metal-supported MgO(100) films is discussed. Chemical reactions such as CO oxidation and O₂ dissociation are discussed on the bare thin MgO film and on selected Au clusters supported on MgO(100)/metal surfaces. The Au atoms at the perimeter of the cluster are responsible for catalytic activity and calculations predict that they facilitate dissociative adsorption of oxygen even at ambient conditions. The interaction of H₂O with a flat and stepped Ag-supported MgO film is summarized and compared to bulk MgO. The computational results highlight spontaneous dissociation on MgO steps. Furthermore, the impact of water coverage on adsorption and dissociation is addressed. The modifications, such as oxygen vacancies and dopants, at the oxide–metal interface and their effect on the adsorption characteristics of water and Au are summarized. Finally, more limited computational literature on transition metal (TM) doped CaO(100) and MgO(100) surfaces is presented. Again, Au is used as a probe species. Similar to metal-supported MgO films, Au binds more strongly than on undoped CaO(100) and becomes negatively charged. The discussion focuses on rationalization of Au adsorption with the help of Born–Haber cycle, which reveals that the so-called redox energy including the electron transfer from the dopant to the Au atom together with the simultaneous structural relaxation of lattice atoms is responsible for enhanced binding. In addition, adsorption energy dependence on the position and type of the dopant is summarized.     

Theoretical study of structure and segregation in 38-atom Ag-Au nanoalloys

Ag–Au bimetallic “nanoalloy” clusters with 38 atoms have been studied using a Gupta many-body potential combined with a genetic algorithm search technique. Clear changes in structure are observed as a function of Ag/Au composition and there is a clear tendency for surface segregation of the Ag atoms. Cluster stability is found to increase with increasing number of Au-Au and Ag-Au bonds and the segregation has been rationalised in terms of bonds strengths and elemental surface energies.     

The color of finely dispersed nanoparticles

We discuss the dependence of the color of low-concentrated nanoparticle systems on particle size and mass concentration for Ag, Au and TiN nanoparticles, which exhibit a surface plasmon polariton resonance in extinction spectra. Comparison is made with color data obtained for Ag and Au colloidal suspensions. When particles lump into aggregates, the splitting of the surface plasmon resonance into new resonances affects the extinction of light and, hence, the color of the particle assembly. This is demonstrated for aggregated colloidal suspensions of Ag and Au nanoparticles. Finally, for highly concentrated assemblies such as pigment films, we discuss the dependence of the color in diffuse reflectance and transmittance according to Kubelka and Munk (P. Kubelka, F. Munk: Z. Techn. Phys. 12, 593 (1931)), and extend this model by using optical properties of aggregates of spheres. Received: 2 July 2001 / Published online: 10 October 2001     

连续变量六组份和八组份星型Cluster纠缠态光场产生系统

Cluster纠缠态是执行单向量子计算的基本资源。星型Cluster态可用于构建量子信息网络。以非简并光学参变放大器产生的双模压缩态光场为基础,设计了产生连续变量六组份和八组份星型Cluster纠缠态光场的实验方案,并推导了相应的量子不可分判据。计算结果指出,当量子不可分判据中的增益因子取为1时,需要一定的初始压缩度才能制备星型Cluster纠缠态;但当选取最佳增益因子时,极低的压缩也能产生星型纠缠。计算为实验系统设计提供了直接参考。     

Photochemical Synthesis and Properties of Colloidal Copper,Silver and Gold Adsorbed on Quartz

Original methods for the photochemical production of stable copper, silver and gold colloids in the form of films on quartz, and dispersion in liquids were devised. It is shown that photochemical synthesis of colloidal metals is a difficult multiphase process, and includes the formation of low-valence forms of Cu(I), Au(I) and nonmetal clusters, colloidal particles and their agglomerates. Cluster stabilization and further growth to colloidal particles are achieved by adsorption onto the solid surface (quartz) or by increasing the viscosity of photolyte. In the absence of these methods of stabilization, the processes of intermediate reoxidation to Cu(II) and Au(III) and agglomeration of Ag and Au colloids proceed in a photolyte. Adsorption and the rate of cluster growth on a quartz surface are speeded up by the action of monochromatic UV light. Experimental models of the mechanism of colloidal formation are suggested. The dependence of the growth rate and the properties of the colloids on conditions of the photochemical procedure (energy and light intensity, concentration of initial complex) has been established.