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Dissociative Chemisorption of an H2(v,j) Molecule on Rigid Ni (100) Surface: Dependence on Surface Topologies and Initial Rovibrational States of the Molecules 下载免费PDF全文
MeryemEvecen MustafaBǒyǚkata MehmetCivi ZiyaB.Gǚvenc 《中国物理快报》2005,22(2):420-423
The H2(v,j) Ni(100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H2 molecule on the rigid Ni(100) surface is investigated at topologically different three sites of the surface. Interaction between the molecule and Ni surface was described by a London-Eyring-Polani-Sato (LEPS) potential. Dissociative chemisorption probabilities of the H2(v, j) molecule on various sites of the surface are presented as a function of the translation energies between 0.001-1.0eV. The probabilities obtained at each collision site have unique behaviour. At lower collision energies, indirect processes enhance the reactivity, effects of the rotational excitations and impact sites on the reactivity are more pronounced. The results are compared with the available studies. The physical mechanisms underlying the results and quantum effects are discussed. 相似文献
23.
Effects of External Electric Field on Ferroelectric Superlattice with Two Alternating Layers 下载免费PDF全文
The effects of the external electric field on the ferroelectric superlattice with two alternating layers have been studied using the transverse Ising model based on the effective-field theory with the differential technique. The hysteresis loops and susceptibility of the system have been given. The stronger the external electric field, the smaller the susceptibility, reflecting that the polarization is weaker. 相似文献
24.
本文对在过渡金属铁、镍电极表面制备得到的γ-氨丙基三甲氧基硅烷(γ-APS)膜进行了研究。实验中对硅烷膜用X-射线光电子能谱(XPS)、现场表面增强拉曼散射光谱(SERS)和原子力显微镜(AFM)进行了表征。X-射线光电子能谱(XPS)的结果发现存在两个N1s峰,表明γ-APS膜中的氨基有两种存在方式:自由氨基和质子化氨基。实验中还发现现场表面增强拉曼散射光谱(SERS)是研究金属/γ-APS体系中界面层结构非常有效的手段,SERS结果表明硅醇羟基和氨基发生了竞争吸附,且γ-APS分子在外加电位等条件的影响下吸附状态会发生一定变化。原子力显微镜(AFM)的表征结果在微观上显示电极表面的γ-APS膜上形成了一种较规则的微孔结构,这种结构可能与基底的性质有关。 相似文献
25.
We investigate the potential profiles and elemental distribution of barriers in Co/ZrAlOx/Co magnetic tunnel junctions (MTJs) using electron holography (EH) and scanning transmission electron microscopy. The MTJ barriers are introduced by oxidizing a bilayer consisting with a uniform 0.45-nm Al layer and a wedge-shaped Zr layer (0-2 nm). From the scanning transmission electron microscopy, AlOx and ZrOx layers are mixed together, indicating that compact AlOx layer cannot be formed in such a bilayer structure of barriers. The Eli results reveal that there are no sharp interfaces between the barrier and magnetic electrodes, which may be responsible for a smaller tunnelling magnetoresistance compared with the MTJs of Co/AlOx/Co. 相似文献
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电场作用下反式聚乙炔中孤子输运的数值计算 总被引:1,自引:0,他引:1
对于有电场存在下的反式聚乙炔单链中的孤子运动,用SSH模型引入电场项,通过数值计算,对孤子在电场下的运动规律进行了模拟.得到孤子在电场下沿链匀速运动的结论, 相似文献
28.
The adsorption of asymmetrical triblock copolymers from a non-selective solvent on solid surface has been studied by using Scheutjens-Fleer mean-field theory and Monte Carlo simulation method on lattice model. The main aim of this paper is to provide detailed computer simulation data, taking A8-kB20Ak as a key example, to study the influence of the structure of copolymer on adsorption behavior and make a comparison between MC and SF results. The simulated results show that the size distribution of various configurations and density-profile are dependent on molecular structure and adsorption energy. The molecular structure will lead to diversity of adsorption behavior. This discrepancy between different structures would be enlarged for the surface coverage and adsorption amount with increasing of the adsorption energy. The surface coverage and the adsorption amount as well as the bound fraction will become larger as symmetry of the molecular structure becomes gradually worse. The adsorption layer becomes thicker with increasing of symmetry of the molecule when adsorption energy is smaller but it becomes thinner when adsorption energy is higher. It is shown that SF theory can reproduce the adsorption behavior of asymmetrical triblock copolymers. However, systematic discrepancy between the theory and simulation still exists.The approximations inherited in the mean-filed theory such as random mixing and the allowance of direct back folding may be responsible for those deviations. 相似文献
29.
电场对水结构的影响—电场处理水的应用机理研究 总被引:21,自引:0,他引:21
水经电场作用后,能使其内部结构发生变化,造成它的理化特性出现一系列改变,根据所提供的实验数据,提出电场可引起部分水分子的氢氧键断裂,使水中出现过量的超氧阴离子自由基,过氧化氢及自由质子,这一结论可满意地解释如下现象:用电处理水喂养纤毛虫,其分裂速度加快;受电场刺激的鱼胚胎,其孵化率,存活率明显提高,其后期生长速度加快等。 相似文献
30.
用XRD,ESR和TPD等技术研究冲击波处理的结晶MgO后发现,MgO的晶格发生畸变,微应力值ε1/2D显著增大,有大量缺陷产生并形成F心,晶体的平均晶粒减小,且表现出各向异性,从而引起了催化剂表面碱中心强度增大,数目变化,在对乙烷氧化脱氢反应中表现出较高的活性和对乙烯的选择性,初步讨论了可能的结构模型和催化机理。 相似文献