纳米流体介质导热机理初探

纳米流体导热行为具有许多奇异的特性，结合纳米流体的特点和微尺度传热学原理，研究了 热流在纳米颗粒内波动式及非限域的热传导特性、纳米颗粒在悬浮液内的布朗运动、颗粒- 液体界面上液膜层原子的有规则排列、以及纳米颗粒的团簇形成及移动等四方面因素对纳米 流体导热系数的影响. 关键词： 纳米流体 导热     

反相微乳液模板原位聚合制备纳米氯化银/聚甲基丙烯酸甲酯及其结构表征

用甲基丙烯酸甲酯 (MMA)作油相 ,反相胶束微乳液作为模板 ,制备了纳米氯化银 (AgCl)粒子 ,再进行原位聚合制备了纳米氯化银 /聚甲基丙烯酸甲酯 (AgCl/PMMA)复合材料 .透射电镜 (TEM )分析表明 ,纳米AgCl的尺寸为 2 0～ 80nm .扫描电镜 (SEM )测试表明纳米AgCl粒子均匀地存在于PMMA基材中 .红外分析证明 ,胶束中水和表面活性剂AOT的羰基在MMA聚合后微观环境发生变化 ,纳米粒子同聚合物之间有吸附行为 .动态力学 (DMTA)分析复合材料 ,发现纳米AgCl粒子与聚合物之间存在强烈相互作用 ,形成了中间相层 (interphaselayer) ,改变了聚合物的动态力学性能 .     

原子运动速度对激光驻波场作用下纳米光栅沉积特性的影响

利用近共振激光驻波场操纵中性原子实现纳米光栅的沉积是一种新型的研制纳米结构方法,处于激光驻波场中的原子运动速度特性对最终纳米光栅的沉积特性有着重要的影响.利用半经典理论,基于4阶Runge-Kutta算法进行了不同铬原子纵向和横向运动速度条件下纳米光栅结构沉积的仿真研究.研究表明,铬原子纵向速度为最大概率速度960 m/s时,所形成的纳米光栅的半高宽为1.49 nm,对比度为62.1 ∶1,当铬原子的纵向速度为半最大概率速度480 m/s时,纳米光栅的半高宽为5.35 nm,对比度下降为25.6 ∶1.同 关键词： 原子光刻 纳米计量 激光驻波场 纳米光栅结构     

基底支撑刚度梯度变化对石墨烯层间摩擦力的影响

基于纳米摩擦能耗理论,利用分子动力学方法建立了公度接触下支撑刚度梯度变化的石墨烯层间摩擦力模型,分析了基底质心刚度和支撑刚度梯度变化对基底和薄片各接触区摩擦能耗的贡献.结果表明:软边界区始终贡献驱动力;硬边界区贡献的摩擦力最大,且随着支撑刚度的增大,硬边界区对总摩擦的贡献比也越高.各接触区的摩擦力是薄片和基底之间的褶皱势和接触区产生的法向变形差两部分的共同作用.前者是公度接触下阻碍滑移的界面势垒和刚度梯度方向上不同刚度支撑原子热振动引起的势梯度;后者是接触边界过渡区两侧原子的非对称变形和自由度约束突变引起的非平衡边界势垒相耦合的结果.本文对研究公度接触下刚度梯度支撑的纳米器件的相对运动规律有指导意义.     

纳米接触过程中黏着规律的变化

本文应用大规模分子动力学方法, 模拟了两种具有不同粗糙形貌的、刚性球形探头与弹性平面基体之间的纳米尺度接触, 计算了探头与基体之间的拉离力和黏着功, 研究了接触过程中界面黏着力随载荷的变化规律, 分析了接触界面原子的法向应力分布. 研究发现, 原子级光滑接触的黏着力随着载荷的增大而线性增大, 而原子级粗糙接触的黏着力-载荷曲线分为以不同斜率增长的两个阶段. 相比于原子级光滑探头, 原子级粗糙探头与基体之间具有较小的拉离力和黏着功, 却在接触过程中形成了较大的黏着力. 因此, 拉离力和黏着功不能表征出纳米接触过程中原子吸引作用对界面法向力的贡献大小.     

应变对两层半氢化氮化镓薄膜电磁学性质的调控机理研究

采用基于密度泛函理论的第一性原理模拟计算,研究了在应变作用下两层半氢化氮化镓纳米薄膜的电学和磁学性质.没有表面修饰的两层氮化镓纳米薄膜的原子结构为类石墨结构,并具有间接能隙.然而,当两层氮化镓纳米薄膜的一侧表面镓原子被氢化时,该纳米薄膜却依然保持纤锌矿结构,并且展示出铁磁性半导体特性.在应变作用下,两层半氢化氮化镓纳米薄膜的能隙可进行有效调控,并且它将会由半导体性质可转变为半金属性质或金属性质.这主要是由于应变对表面氮原子的键间交互影响和p-p轨道直接交互影响之间协调作用的结果.该研究成果为实现低维半导体纳米材料的多样化提供了有效的调控手段,为其应用于新型电子纳米器件和自旋电子器件提供重要的理论指导.     

光学超透镜突破衍射极限成像

随着纳米光子学理论和材料微纳加工技术的发展,人们已能够在纳米尺度上对光子进行操控,例如利用“人工原子”的概念构造的超构材料,具有特殊的光学常数,获得传统光学材料所不具备的新奇电磁性质．对光子的操控,有望使光子成为新一代的信息载体,最终实现纳米光电集成和全光网络．     

纳米科技与生活

 纳米科技是当前全球都在谈论的热门话题,是80年代末、90年代初逐渐发展起来的前沿科技领域,它的迅速发展将促使21世纪的几乎所有领域产生一场革命性的变化。关注纳米就是关注我们的未来。一、何为纳米科技“纳米”(nm)为一米的10亿分之一,纳米科技中的“纳米”为10～9nm,发丝的直径约为8万纳米,原子的直径在01～03纳米之间。所谓纳米科技,是指用数千个分子或原子制造新型材料或微型器件的科学技术,是指在01～100nm尺度空间,研究电子、原子和分子运动规律、特性的高新技术学科。     

纳米粘土增强环氧树脂复合材料抗原子氧性能的研究

本文采用激光爆破法高能原子氧束源研究了纳米粘土增强环氧树脂复合材料的抗原子氧性能. 研究了四种样品：纯环氧树脂，纳米粘土含量为1 wt%，2 wt%和4 wt%的纳米粘土增强环氧树脂复合材料，结果表明腐蚀深度随着纳米粘土含量的增加而降低，当掺杂纳米粘土含量为4 wt%时，腐蚀深度为纯环氧树脂腐蚀深度的28%∽37%；X射线光电子能谱(XPS)分析表明原子氧轰击后，材料表面C-C/C-H键比例减少，C-O键、酮类比例增加，表面氧化程度增加，掺杂纳米粘土的材料表面生成了新的碳酸盐，掺杂4 wt%纳米粘土的复合材料表面氧化程度增加最小；扫描电子显微镜(SEM)结果显示含有纳米粘土的复合材料表面被原子氧轰击后在纳米粘土团簇处形成了“块状”物质，掺杂4 wt%纳米粘土的复合材料，“块状”物质尺寸和分布密度最大；综合腐蚀深度，XPS，以及SEM结果表明，虽然所有表面都一定程度地被原子氧腐蚀和氧化，但掺杂纳米粘土的复合材料表面由于生成了“块状”物质，阻挡了原子氧进一步腐蚀其下的材料，提高了抗原子氧性能.     

Ar+轰击石墨表面生成碳纳米管和碳纳米多面体

报道了一种用60keV Ar⁺轰击石墨生成碳纳米管和纳米碳壳层多面体颗粒的方法.高分辨透射电子显微镜研究指出，这些纳米多层结构物的尺寸约在20nm到0.4μm之间，碳原子层之间的距离为0.34nm.基于高分辨透射电子显微镜图像，建议了一个关于“组合碳多面体”的生长模型. 关键词：     

MgB_2(001)面超导结构的电子浓度第一原理分析

采用密度范函理论计算了金属化合物MgB2(001)薄膜结构的电子能带结构和状态密度,计算的交换相关能分别采用LDA和GGA。规范保守赝势的计算结果表明,晶格常数与实验值误差在很小的范围内,分析了引起MgB2(001)面结构超导转变时电子浓度和偏态密度的变化情况,发现构成该超导体结构的成键有三种,着重从结构的电子浓度变化分析了其超导特性,六角蜂窝状结构中硼原子间相互作用为sp2杂化的共价键,镁原子和硼原子之间是离子键结合,镁原子层是金属键结合,镁原子的价电子部分转移到硼原子的pz轨道,部分电子为镁原子层共用。MgB2的超导机制为强烈的电子-声子耦合,为B原子间强烈的共价作用形成,是传统S波超导体。对Mg元素同一主族的其它硼化物进行布居分析,发现MgB2中Mg原子电子转移明显强于BeB2和CaB2,说明电子浓度是引起超导转变的一个重要因素。     

Segregation at the surface of an Au/Pd alloy exposed to CO

We use density functional theory (DFT) with the generalized gradient approximation (GGA) and the revised Perdew-Burke-Ernzerhoff (rPBE) functional, to study the surface composition of the (1 1 1) and (1 0 0) dilute Pd/Au alloy. We find that the energy of Pd atoms is lower when they substitute an Au atom in the bulk than when they substitute an Au atom in the surface layer, or when they are adsorbed on the surface. Whether they are in the surface layer or in the bulk, the Pd atoms interact very weakly with each other. CO adsorbs on the Pd atom in the surface layer and the energy of this complex is lower than that of CO in gas and Pd atom in the bulk. The interaction between the PdCO complexes formed when CO adsorbs on a Pd atom imbedded in the surface layer, is also negligible. We use these energies, equilibrium thermodynamics, and a simple lattice-gas model to examine the equilibrium composition of the surface layer, as a function of temperature, CO pressure and the Pd/Au ratio. We find that the surface Pd concentration for a nanoparticle of an Au/Pd alloy differs from that in a bulk sample. The difference is due mainly to the fact that in a nanoparticle the migration of Pd atoms to the surface depletes the bulk concentration while in a large sample; the bulk provides an infinite source of Pd atoms to populate the surface sites. This system is of interest because Pd/Au alloys are selective catalysts for vinyl acetate synthesis when the Pd concentration on the surface is very low.     

A phenomenological explanation for the buckling of surface alloys

A phenomenological model, in which the interactions between the nearest-neighbor (NN) atoms are described as bondings but not hard sphere contacts, is proposed to explain the unexpected reduced buckling in surface alloy systems. In the model, the forces acting on an adsorbate atom from its NN substrate atoms in different layers may be either repulsive or attractive, depending on whether the bond between the adsorbate atom and its NN substrate atoms is compressed or stretched. It is found that the forces on the adsorbate atom from its NN substrate atoms in the sub-surface layer play a more important role for the buckling of surface alloy than those from its NN substrate atoms in the surface layer do. The bucklings expected by the model are significantly smaller than those predicted by the simple hard sphere model and are in good agreement with the experiments when the equilibrium bond length of the NN adsorbate-substrate atom pairs is taken as the sum of the corresponding metal radii.     

Ni(111)表面C原子吸附的密度泛函研究

基于密度泛函理论的第一性原理计算,对过渡金属Ni晶体与Ni (111)表面的结构和电子性质进行了研究, 并探讨了单个C原子在过渡金属Ni (111)表面的吸附以及两个C原子在Ni(111)表面的共吸附. 能带和态密度计算表明, Ni晶体及Ni (111)表面在费米面处均存在显著的电子自旋极化. 通过比较Ni (111)表面各位点的吸附能,发现单个C原子在该表面最稳定的吸附位置为第二层Ni原子上方所在的六角密排洞位, 吸附的第二个C原子与它形成碳二聚物时最稳定吸附位为第三层Ni原子上方所在的面心立方洞位. 电荷分析表明,共吸附时从每个C原子上各有1.566e电荷转移至相邻的Ni原子, 与单个C原子吸附时C与Ni原子间的电荷转移量(1.68e)相当. 计算发现两个C原子共吸附时在六角密排洞位和面心立方洞位的磁矩分别为0.059μ_B和 0.060μ_B,其值略大于单个C原子吸附时所具有的磁矩(0.017μ_B).     

硼掺杂双层石墨烯吸附钠的第一性原理研究

采用密度泛函理论(DFT)的第一性原理方法,对Na在本征双层石墨烯(PBLG)和不同掺杂浓度的B掺杂石墨烯(BBLG)表面的吸附性质进行了研究.确定了不同B掺杂浓度时BBLG的最稳定B分布结构,计算了Na在PBLG和不同掺杂浓度的BBLG表面的吸附能.计算结果表明,B原子掺杂倾向于占据上层中对位或次临近位置,并与下层中六边形碳环中心相对,B_4C_(32)的形成能最小;B掺杂浓度的增加使BBLG中上层石墨烯片层结构起伏增大,而对下层影响较小;Na在BBLG表面吸附高度和平均层间距受上层结构起伏影响显著;Na倾向于吸附在B_9C_(27)表面B原子的上方,使原始平面结构产生起伏,Na与B_9C_(27)表面的结合最稳定.     

Tunneling properties of hybrid magnetoelectric nanoscale devices

The adsorption of alkali atom K and Na on Co(0001) in p(2×2) and (\(\sqrt 3\) × \(\sqrt 3\))R30° phases were studied by periodic density functional theory calculations. It was shown that K and Na adsorption in hollow, bridge and top sites are practically degenerate for the two phases. Optimized geometries for p(2×2)-K and predicted decrease of the work function induced by K are in good agreement with experiments. And our calculations are consistent with the general adsorption picture in comparison with other systems. Detailed analysis of the electronic structures indicates that the decrease of work function upon the adsorption of K and Na can be attributed to the dipole moment associated with the positively polarized alkali atom, which is characterized by the charge depletion from alkali layer and charge accumulation in the interface region. The bonding of K and Na with Co(0001) surface is found to have a metallic bond of covalent character at both 0.25 and 0.33 ML.     

Mn掺杂ZnS(110)表面的电子结构和磁性

采用基于密度泛函理论的第一性原理方法,研究Mn掺杂ZnS(110)表面的电子结构和磁性.计算分析不同掺杂组态的几何参数、形成能、磁矩、电子态密度以及电荷密度.结果表明:单个Mn原子掺杂,替位于表面第二层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.对于两个Mn原子的掺杂,当Mn与Mn之间呈反铁磁耦合时体系最稳定.体系的总磁矩和自由Mn原子的磁矩差别很小,但是Mn原子的局域磁矩却依赖于Mn原子的3d态和近邻S原子的3p态的杂化作用,即受周围S原子环境的变化影响较大.此外,分析电荷密度图得出Mn原子替换Zn原子后与S原子形成了更强的共价键.     

Relaxation of (111) silicon surface atoms from studies of Si4H9 clusters

Self-consistent Hartree-Fock and generalized valence bond calculations have been performed on clusters modeling the (111) silicon surface. We find that the surface state is accurately described as a dangling bond surface orbital with 93% p character. We determined the optimum relaxation of the surface layer to be 0.08 Å toward the second layer. In the positive ion, the surface atom relaxes toward the second layer by an additional 0.30 Å and for the negative ion the surface atom moves toward the vacuum 0.25 Å. The vertical ionization potential was found to be 5.78 eV (experimental values are 5.6 – 5.9 eV) while the calculated adiabatic electron affinity is 3.02 eV.     

Regularities of the formation of polytype structures in layered metal dichalcogenides

Possible sequences of alternating triple layers X-M-X in MX₂ dichalcogenides (where M is a metal and X is a chalcogen) that are consistent with the close packing conditions are considered, and the structure and symmetry of the unit cells of the main polytypic modifications of these compounds are determined. Reasoning from the molecular structure of the crystals and the fact that their smallest structural unit is an MX₂ molecule, the notation of each triple layer can be represented in a reduced form in which only the position of the central metal atom and the orientation of the molecule are specified. In the proposed notation, allowances are made for two types of coordination of the metal atom in the molecule, namely, the octahedral coordination, in which the nearest X layers occupy different positions and form close packing, and the trigonal prismatic coordination, in which both X layers occupy identical positions. The use of the reduced (molecular) form of the notation significantly simplifies the analysis of the polytype structures and makes it possible to distinguish several structural groups differing in structure and symmetry among the crystals with unit cells including two, three, and four layers.     

Relaxation of (111) silicon surface atoms from studies of Si4H9 clusters

Self-consistent Hartree-Fock and generalized valence bond calculations have been performed on clusters modeling the (111) silicon surface. We find that the surface state is accurately described as a dangling bond surface orbital with 93% p character. We determined the optimum relaxation of the surface layer to be 0.08 Å toward the second layer. In the positive ion, the surface atom relaxes toward the second layer by an additional 0.30 Å, and for the negative ion the surface atom moves toward the vacuum 0.25 Å. The vertical ionization potential was found to be 5.78 eV (experimental values are 5.6 – 5.9 eV) while the calculated adiabatic electron affinity is 3.02 eV.