共查询到19条相似文献，搜索用时 161 毫秒
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With modified analytical embedded atom method (MAEAM), the energy of (001) twist grain boundary (GB) has been calculated for metal Fe. The results show that the unrelaxed energy keeps almost constant with twist angle θ except several cusps at some special ∑ boundaries. The GB energies drop significantly after expansion per-pendicular to the boundary. In -boundary translation results in periodic energy variation, but the energy variation is slight. 相似文献
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测汞的方法很多,有双硫腙分光光度法,冷原子吸收法和原子荧光法.目前,原子荧光法因为干扰因素少,灵敏度高,成为分析水中痕量汞的特效方法. 相似文献
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综述了原子激光和光子激光之间的相似和区别以及原子激光器的最新进展情况，在此基础上，还介绍了实验和理论是如何利用原子激光和光子激光之间的区别实现对原子激光的传输和控制的，主要包括发散角、横向模型，利用磁光场构成的元件实现对它的控制以及可能会出现的成丝现象等。 相似文献
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介绍朱棣文等五位获诺贝尔奖的华人科学家的获浆情况;激光冷却捕获原子的基本原理、意义和应用前景;说明基础理论教育的重要性和作出重大科学发现的年龄特征。 相似文献
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A plane wave density functional theory method was used to investigate the adsorption properties of isolated alkali metal atoms, including Li, Na, K, Rb and Cs on-top of the F0s defective center of MgO(001) surface. Among all the alkali metals, the lithium atom binds most strongly with the highest adsorption energy of 0.67 eV and the shortest distance of about 0.257 nm between metal and the surface, the binding energy for the sodium atom comes second, and just half of this value for the other alkali metal atoms. The relatively strong interaction of Li with the F0s center can be explained by a more covalent bonding involved, evidenced by results of both the projected density of states and the projected charge density. The bonding mechanism is discussed in detail. 相似文献
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采用密度泛函计算方法结合周期性平板模型进行结构优化,系统研究了H、O、N、S和C原子在Au(111)表面的吸附能、稳定吸附位点、吸附结构及扩散能垒等信息.现有计算结果如下:C、S、O、N和H原子的最稳定吸附位置均为Fcc空位,吸附能由弱到强的顺序为H相似文献
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运用玻尔理论及受力分析的方法,考虑相互作用的不同情况,分析了氢原子与碱金属原子能级结构,并进行了数值计算,画出了能级结构图.再运用比较研究的方法对氢原子能级与碱金属原子能级进行比较,找出其相同点及不同点. 相似文献
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在气相中,金属原子失去电子的难易用电离势数值大小来衡量,在水溶液中,金属原子失去电子能力的难易用电离热数值大小来衡量。本文从金属的标准电极电势,电离势分别讨论金属活动顺序。 相似文献
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Elemental mercury has become a global concern because of its significant impact on human health and the ecosystem. A lot of effort has been put towards the removal of elemental mercury from the 2H-MoS2 (prismatic structure of MoS2). However, the mechanism of 1T-MoS2 (polytype structure of MoS2) in Hg0 capture remains unexplored. In this study, density functional theory (DFT) was adopted to investigate the adsorption mechanism of Hg on a 1T-MoS2 monolayer. The different possible adsorption positions on the 1T-MoS2 were examined. For different adsorption configurations, the changes in electronic property were also studied to understand the adsorption process. The results elucidated that chemisorption dominates the adsorption between Hg0 atoms and the 1T-MoS2. It was found that the TMo (on top of the Mo atom) position is the strongest adsorption configuration among all the possible adsorption positions. The adsorption of Hg0 atoms on the 1T-MoS2 monolayer is influenced by adjacent S and Mo atoms. The adsorbate Hg0 atom is found being oxidized on the TMo position of the 1T-MoS2 with an adsorption energy of ?1.091 eV. From the partial density of states (PDOS) analysis of the atoms, the strong interaction between Hg0 and the 1T-MoS2 surface is caused by the significant overlap among the d orbitals of the mercury atom and the s orbital of the S atom and p and d orbitals of the Mo atom. 相似文献
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采用第一原理研究了Au在ZnO两个极性表面（0001）-Zn和（0001）-O的吸附,分析了单层Au吸附在ZnO极性表面上的态密度和吸附构型.计算结果表明：ZnO极性表面上单层Au吸附层能提高Zn原子在（0001）-Zn和（0001）-O面上的吸附能分别0.41 eV/原子和0.42 eV/原子;同时Au吸附层又比Zn吸附层更加活跃,总能计算可以看出Au处于顶端的构型比Au扩散构型更加稳定,使得Au恒处于顶端,很好的解释了Au在ZnO纳米结构生长过程中充当表面活性剂的角色.理论计算与实验中发现Au颗粒总是在生长出的纳米结构的末端这一现象吻合很好. 相似文献
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杨春蓉 《福建工程学院学报》2017,(6):555-558
以工业纯钛为基体,采用仿生法制备钛基磷酸盐涂层复合材料。对钛基进行酸碱活化处理和热处理后浸入模拟体液进行矿化,分析碱液浓度和处理时间、热处理温度等因素对钛基表面活性的影响。研究发现,当碱溶液浓度为9 mol/L、处理时间为10 h时,钛基体的表面粗糙度和表面能达到最大;随着热处理温度升高,钛基在模拟体液中矿化形成的磷灰石增多。但当热处理温度超过700 ℃时,钛基体表面的二氧化钛凝胶层结构改变,钛表面层与溶液的离子交换能力下降,磷灰石形成量减少。该研究可为钛及其合金在骨植入材料中的临床应用提供理论和实践依 相似文献
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运用电化学循环伏安(CV)和电化学原位石英晶体微天平(EQCM)研究了Pt电极表面不可逆吸附S原子的电化学特性以及Pt电极上S吸附原子对0.1mol·L–1 H2SO4溶液中1,2-丙二醇电催化氧化性能的影响。研究发现,当扫描电位的上限Eu≤0.70V(SCE)时,Sad可以稳定地吸附在Pt电极表面;通过控制电位扫描上限和扫描圈数剥离部份S可方便地得到Sad的不同覆盖度;Pt电极表面S吸附原子的氧化会消耗表面氧物种,抑制了1,2-丙二醇的电氧化。从电极表面质量定量变化的角度,提供了吸附原子电催化作用的新数据。 相似文献