氯原子在Cu(111)表面的吸附结构和电子态

密度泛函理论(DFT)总能计算研究了不同覆盖度下氯原子在Cu(111)表面的吸附结构和表面电子态。计算结果表明,清洁Cu(111)表面自由能 为15.72 ,表面功函数φ为4.753eV。在1/4ML和1/3ML覆盖度下,每个氯原子在Cu(111)表面fcc谷位的吸附能分别等于3.278eV/atom和3.284eV/atom。在1/2ML覆盖度下,两个紧邻氯原子分别吸附于fcc和hcp谷位,氯原子的平均吸附能为2.631eV/atom。在1/3ML覆盖度下,fcc和hcp两个位置每个氯原子吸附能的差值约为2meV/atom,与正入射X光驻波实验结合蒙特卡罗方法得到结果(<10meV/atom)基本一致。在1/4ML、1/3ML和1/2ML覆盖度下,吸附后Cu(111)表面的功函数依次为5.263eV、5.275eV和5.851eV。吸附原子和衬底价轨道杂化形成的局域表面电子态位于费米能级以下约1.2eV、3.6eV和4.5eV等处。吸附能和电子结构的计算结果表明,氯原子间的直接作用和表面铜原子紧邻氯原子数目是决定表面结构的两个重要因素。     

H2S、HCN、PH3在FeO（100）表面吸附的密度泛函理论研究

基于密度泛函理论研究了H2S、HCN、PH3 在FeO(100)表面的吸附行为,其吸附位点主要考虑四个：Fe-top(铁顶位)、O-top(氧顶位)、Hollow(空位)、Bridge(桥位)。结果表明H2S吸附在O-top吸附位点的吸附能最小,为-1.02ev,即在该位点的吸附体系最稳定。当HCN吸附在FeO(100)表面时,各吸附位点的稳定顺序为Hollow>Fe-top>Bridge>O-top。PH3 的最稳定的吸附位点与H2S的一致,为O-top吸附位点,其吸附能为-1.11ev。当H2S吸附在O-top吸附位点时,H2S与FeO（100）表面的电荷转移量最多,说明该吸附构型最稳定,而HCN吸附在FeO(100)表面,在Hollow吸附位点的电荷转移量最多,也即该吸附位点属于最稳定吸附位点。PH3与FeO（100）表面之间的电荷转移量最多的吸附位点与H2S的相同。当H2S和PH3吸附在O-top吸附位点时,吸附后的态密度曲线整体向低能级移动,峰值降低,其吸附结构变得更加稳定。而HCN吸附在Hollow位点时,吸附后的HCN态密度曲线向能量更低的区域移动,吸附体系变得更稳定。     

BTA在铜表面吸附的密度泛函理论研究

本文基于密度泛函理论(DFT)的第一性原理研究了苯并三氮唑(BTA)分子吸附于铜表面的反应活性特征及其吸附在三种不同取向晶面时的电荷转移以及成键情况,结果表明：BTA分子的亲电和亲核活性中心为N(1)、N(2)和C(5),在铜表面垂直吸附时为化学吸附,Cu原子的最外层价电子转移到N(2)原子上,两者形成配位键;BTA分子在三种不同取向的铜表面吸附时的吸附能大小为：Cu(110)_x>Cu(100)_x>Cu(111)_x(x=T、B、H),T表示顶位,B表示桥位,H表示空位;BTA吸附在Cu(111)面的转移电荷量：T(顶位)>B(桥位)>H(空位).     

基于密度泛函理论的DBDS与DBS对铜绕组腐蚀性能对比研究

二苄基二硫醚(DBDS)与二苄基硫醚(DBS)是变压器内部主要腐蚀性硫化物,能腐蚀铜绕组,破坏变压器的安全运行.为从微观层面探究两者腐蚀性能的差异,基于密度泛函理论(DFT)对DBDS与DBS的腐蚀性能进行对比研究.计算了DBDS/Cu(110)吸附模型与DBS/Cu(110)吸附模型的功函变化,发现DBDS/Cu(110)的功函变化ΔΦ_1(-0.388 eV)绝对值要小于DBS/Cu(110)功函变化ΔΦ_2(-1.118 eV)绝对值,说明DBS更易吸附Cu(110)表面;DBDS在Cu(110)表面的吸附能E_(ads1)为8.571 eV,DBS在Cu(110)表面吸附能E_(ads2)为6.077 eV,表明两者都不能自发吸附,需要从外界吸热才能吸附,且DBS从外界获取能量更少,更容易吸附.同时比较了DBDS分子与DBS分子前线轨道分布以及HOMO轨道与LUMO轨道能量差,计算了DBDS分子与DBS分子的电负性,结果表明:DBDS电负性大小为3.132 eV,DBS电负性大小为3.100 eV,两者基本相等.而DBDS前线轨道能量差(2.610 eV)明显小于DBS前线轨道能量差(3.610 eV), DBDS优化前后的S-S键长分别为2.033?和3.057?,说明DBDS更容易与Cu发生反应.以上模拟结果说明,DBS更易吸附于Cu,而DBDS更易与Cu发生反应.     

Cu 表面性质的第一性原理分析

采用第一性原理赝势平面波方法, 计算并详细分析了面心立方Cu晶体及其 (100), (110) 和 (111) 这3个低指数表面的原子结构、 表面能量及表面电子态密度. 表面能的计算结果表明, Cu (111) 表面的结构稳定性最好, Cu (100) 表面次之, Cu (110)表面的结构稳定性最差. 3个表面的表面原子弛豫量随着层数的增加而逐渐减弱. Cu (110) 表面的最表层原子相对收缩最大, Cu (100)表面次之, Cu (111) 表面的最表层原子相对收缩最小. 表面原子弛豫不仅引起表面几何结构的变化, 而且使表面层原子的电子态密度峰形相对晶体内部发生变化, 这是表面能产生的主要原因, 而Cu (110)表面相对于Cu (100)与Cu (111)表面具有高表面活性的主要原因则源于其表面层原子电子态密度在高能级处的波峰相对晶体内部显著的升高. 关键词： Cu 晶体 表面结构 表面能 态密度     

N2H4在NiFe(111)合金表面吸附稳定性和电子结构的第一性原理研究

采用基于色散校正的密度泛函理论进行了第一性原理研究, 详细分析了肼(N₂H₄)在Ni₈Fe₈/Ni(111)合金表面稳定吸附构型的吸附稳定性和电子结构及成键性质. 通过比较发现, 肼分子以桥接方式吸附在表面的两个Fe原子上是最稳定的吸附构型, 其吸附能为-1.578 eV/N₂H₄. 同时发现, 肼分子在这一表面上吸附稳定性的趋势为: 桥位比顶位吸附更有利, 且在Fe原子上比在Ni原子上的吸附作用更强. 进一步分析了不同吸附位点上稳定吸附构型的电子结构、电荷密度转移以及电子局域化情况. 结果发现: 相同吸附位点的电子态密度图基本一致, 并且N原子的p轨道和与之相互作用的表面原子的d轨道之间存在态密度上的重叠; 吸附后电荷密度则主要从肼分子转移到表面原子之上; 在电子局域化函数切面图中也发现吸附后电子被局域到肼分子的N原子和相邻的表面原子之间. 这些电子结构的表征都充分说明肼分子与表面原子之间通过电荷转移形成了强烈的配位共价作用.     

硫在Fe(111)面吸附的密度泛函研究

采用基于密度泛函理论的第一性原理方法,系统研究了不同覆盖度下硫在Fe(111)表面的吸附构型和吸附特性,计算并分析了硫在Fe(111)表面的吸附能、电荷密度、分波态密度、电荷布局、电子局域化函数等数据.研究结果表明:S在Fe(111)面的H位吸附最稳定,并且吸附能随着覆盖度的增加而增加.另外,电子态密度、电子局域化函数和布局分析表明Fe、S之间呈较弱的共价键,这种作用力主要是Fe的3d轨道和S的3p轨道杂化所贡献,而随着覆盖度的增加,Fe、S之间的作用力逐渐减弱,这可能是由于S原子之间的排斥力减弱了Fe、S之间的作用.S在Fe(111)、Fe(110)和Fe(100)这三个晶面上吸附情况的对比分析发现,S与Fe(111)表面的相互作用最强,Fe(100)面次之,而Fe(110)面最弱.     

表面偶极子对扫描电子显微镜共振电子注入的影响

用共振电子注入法和第一性原理计算研究了硒(Se)单原子在Si(111)-7×7表面的吸附. 理论结果表明由于不同的电负性,表面Si原子会向吸附的Se原子发生电子转移,从而导致一个0.61 eV的表面偶极子形成. 该表面偶极子改变了Si表面的有效隧道能垒同时导致在样品和扫描电子显微镜针尖之间真空间隙中共振态能级的移动. 并且0.61 eV的表面偶极子会引起共振电子注入偏压向高电位移动0.45 V.     

第一性原理研究CO在Cu(110)表面的吸附

本文采用基于密度泛函理论的第一性原理方法, 并同时考虑范德华力的作用, 计算并分析了CO在Cu(110)表面的吸附情况. 结果表明: 1) CO在两个表面Cu原子的短桥位位置吸附最强, 吸附能为1.28 eV. 第二稳定吸附位置为表面Cu原子的顶位, 吸附能为1.23 eV. CO在其他两个位置, 表面两个Cu的长桥位和表面四个Cu的中心位的吸附要弱一些, 约为0.86 eV 和 0.83 eV. 2) 在Cu表面吸附的CO的C-O键长有部分拉长, 这与较强的吸附能和电荷转移相应. 3) 电荷分析表明所有吸附的CO整体上从衬底上面获得部分电荷, 约为0.2 个电荷.     

Cu在Pt表面扩散激活能和扩散系数的ASED-MO计算

本文应用ASED-MO方法,计算研究了Cu在Pt(111),(100),(110)表面的扩散问题。Cu原子在上述三个表面上的扩散激活能的计算结果分别为0.167eV,0.162eV和0.668eV;300K时的扩散系数分别为3.04×10¹⁰m²/s,3.69×10^-10m²/s和2.42×10^-18m²/s。计算结果表明,Cu原子在Pt(111)和(100)面上,扩散激活能很小,极易迁移,而在(110)面上,激活能较大,扩散系数甚小。     

ICP-AES测电解金属锰中的金属元素

采用电感耦合等离子体-原子发射光谱法(ICP-AES)同时测定电解金属锰中的Ca、Mg、Fe、Cu、Co、Ni、Zn、Cr、Sb、Pb金属元素。样品用HNO3+HCl经微波消解后,试液直接进样用ICP-AES同时测定上述元素。对分析谱线、基体效应和等离子体参数等进行了讨论,确定了实验的最佳测定条件。在选定的最佳测定条件下各元素的检出限为0.004—0.053μg/mL,相对标准偏差小于3.5%,回收率为93.7%—105.1%。     

First-principles investigation of the electronic properties of niobium and molybdenum mononitride surfaces

Using first-principles calculations we investigated the electronic properties of niobium and molybdenum mononitride (NbN and MoN, respectively) surfaces and their dependence on the surface orientation and termination. Work functions calculated for polar surfaces strongly depend on the surface termination, with nitrogen-terminated surfaces yielding the highest value, up to 6.6 eV for the fully N-covered MoN(0 0 1) surface. The dependence of the work function on coverage for the polar surface is monotonic for nitrogen termination, but does not follow the same trend in the case of metal termination. The work function decreases by ∼2 eV for MoN from a 100% metal-terminated surface to at least 25% metal-terminated surface, and then increases rapidly between 25% and 0% metal-terminated surface to recover its nitrogen termination result. The same trend was obtained for NbN. We observed a significant increase in the charge of the surface metal atom, up to its bulk value, with decreasing metal surface coverage. Electron transfer from the metal surface atoms to the subsurface atoms can explain these submonolayer metal coverage results. Finally we found that for the non-polar surfaces, the mononitrides work functions are generally lower than the work functions of the corresponding simple metal surfaces.     

Safe-Disposing of NaK in LMEL for Facility Modified

A series of experimental studies on MHD effects in circular and rectasgular pipe of conducting and insulating wall, have been carried out on liquid metal experimental loop （ LMEL ）,sodium potassium alloy （ NaK ） reacts actively with oxygen in air,     

The amounts Fe, Ba, Sr, K, Ca and Ti in some lichens growing in Erzurum province (Turkey)

The amounts of Fe, Ba, Sr, K, Ca and Ti were determined qualitatively and quantitatively by using energy-dispersive X-ray fluorescence in eight lichen species, Pinus sylvestris, rock and soil in district of Erzurum province (Turkey). Lichen species were Cetraria pinastri (Scop.) Gray, Dermatocarpon miniatum (L.) W. Mann, Lecanora muralis (Schreb.) Rabenh., Pseudevernia furfuracea (L.) Zopf., Ramalina capitata (Ach.) Nyl., Rhizoplaca chrysoleuca (sm.) Zopf., Rhizoplaca melanophthalma (DC.) Leuckert & Poelt, and Xanthoparmelia somloensis (Gyeln.) Hale. The standard addition method was used for the determination of the concentration of Fe, Ba, Sr, K, Ca and Ti. The experimental setup consists of a Si(Li) detector with a resolution of at and annular ⁵⁵Fe and ²⁴¹Am radioactive sources. By the use of intersite, interelement and interspecies comparisons, it is concluded that some metals within the thalli of lichens in Erzurum province may reach high levels even when these plants are growing in rural and isolated sites.     

Observation of an underlying relativistic effect in the valence bands of Pt

We have measured the photoelectron spin polarization emitted by unpolarized UV radiation from the valence-bands of the well ordered Pt(0 0 1)-(5 × 1) surface and the disordered surface destroyed by Ar ions bombardment. Almost identical spin polarizations have been observed in both cases. This observation suggests that the electron spin polarization in photoemission caused by unpolarized light is determined by a short-range order of atoms. This finding has an obvious implication that the electron spin polarization in photoemission caused by unpolarized light can be used to study the bulk electronic structure of the nonmagnetic materials.     

Electrical metal contacts to atomically thin 2H-phase MoTe2 grown by metal–organic chemical vapor deposition

We grow atomically thin molybdenum ditelluride (MoTe₂) films on a SiO₂/Si substrate by means of metal–organic chemical vapor deposition (MOCVD). Our Raman spectroscopy measurements reveal the formation of 2H-phase MoTe₂ films. Further, transmission electron microscopy and X-ray photoelectron spectroscopy studies indicate a three-atomic-layer structure and the surface element composition of MoTe₂ films. In this study, we mainly focus on the influence of metal contacts attached to the films on their electrical performance. We fabricate 2H-phase-MoTe₂-based field-effect transistors (FETs) with various metal contacts such as titanium/gold, nickel and palladium, which present p-type semiconductor properties. We also examine the influence of the work functions of the contact metals on the electrical properties of three-atomic-layer-MoTe₂-based FET devices. For a p-type MoTe₂ semiconductor, higher work functions of the contact metals afford narrower Schottky barrier heights (SBHs) and eventually highly efficient carrier injection through the contacts.     

Research and development of metal powder for magnetic recording

Since its first application within the compact cassette in 1978, magnetic recording media using metal powder have been improved at a rate of roughly 1 dB per year as a result of advances in such fields as tape materials, tape-making technologies, etc. Today, metal tapes have a widely expanded application area, including video and data-information applications. Dowa Mining Co., Ltd., began its research regarding magnetic powder for recording media in 1978. The Company successfully developed metal powder for 8 mm video tape. Since then, Dowa has endeavored to improve the magnetic properties and reduce the particle size of metal powder. It accomplishes these goals through the full use of the Company's unique Al doping method. Especially, during the past several years, significant improvements of the magnetic properties of metal powder have been achieved. These improvements have resulted from the introduction of new technologies, including Fe–Co alloying, sintering prevention, new reaction processes, and many other new techniques. Currently, Dowa Mining is supplying a new type of metal powder for the most technologically advanced high-density recording media. Dowa's new metal powder has an axis length of 0.1 μm, H_c of 2400 Oe, and σ_s of 155 emu/g.     

HL—1装置的金属杂质沉积实验

采用立体探针与二次离子质谱计（ＳＩＭＳ）分析相结合，对ＨＬ－１装置刮削层空间的杂质沉积特性和分布规律进行了实验研究。测量了在石墨活动孔栏条件下，立体针表面杂质沉积特性和分布规律进行了实验研究。测量了在石墨活动孔栏条件下，立体探针表面杂质沉积的径向分布，纵向分布，极向分布和Ｈ＾＋剖面分布。并讨论了实验结果。     

皮革中鞣性金属元素含量及分布的微波消解-ICP-AES研究

以新型无铬金属鞣剂鞣制的绵羊皮和猪皮为研究对象,以铬鞣绵羊皮和猪皮为对比。采用微波消解法处理试样,电感耦合等离子体-原子发射光谱法测定主要鞣性金属元素在皮革粒面层、中间层和肉面层的含量。锆在绵羊皮革各层的分布均匀性比猪皮好,正常鞣制皮革中粒面层的含量少于肉面层。钛在绵羊皮革粒面层的含量比例高于锆,在猪皮革粒面层的比例低于锆。绵羊皮革和猪皮革中铬的物质的量总量和各层含量都明显多于锆或钛,铬更容易进入猪皮的粒面层,不易进入中间层。