甲醇在Pt (100)表面吸附与解离的第一性原理研究.

采用基于第一性原理的密度泛函理论结合周期模型方法对甲醇在Pt(100)完整表面的吸附与解离进行了研究. 通过比较不同吸附位置的吸附能与构型参数发现,表面top吸附位为最稳定吸附位,甲醇分子通过氧原子吸附于Pt(100)表面. 同时计算了甲醇分子在top吸附位可能的解离路径,发现在解离过程中OH键首先断裂的路径为最低能量路径. 分解生成的若干产物其吸附稳定性排序为CH₃O>CH₂OH>CH₃>CH₂O.     

温度传感器(PT-100)安装方式实验

提出了热电阻温度计 (铂电阻 )温度传感器 (感温元件 )安装的实验模型。就几种温度传感器的安装方式进行了时间常数的测试 ,并比较几种安装方式的优缺点 ,以此作为 HT-7U螺杆压机站温度传感器安装的依据     

Al_xGa_(1-x)As(100)表面性质的研究

用紫外光电子能谱研究了Al_(0.7)Ga_(0.3)As的表面态结构,观察到Al_(0.7)Ga_(0.3)As在价带中的两个表面态结构。在1500L原子氢吸附后消失。研究了这两个表面态结构在热退火消除表面损伤过程中的变化。结合LEED和XPS的实验结果,确定在450℃左右的热退火可以有效地消除损伤,获得一个完整的Al_(0.7)Ga_(0.3)As(100)表面。     

GaSb(100)的表面再构

用低能电子衍射(LEED),光电子能谱(XPS和UPS)研究GaSb(100)表面的各种再构:c(2×6),(1×3)和(2×3)。所有这三种再构表面都以有失列的Sb原子结尾。在Sb气氛中退火可使分子束外延(MBE)制备的、表面Sb原子形成二聚物的c(2×6)再构和离子轰击加退火(IBA)制备的、表面存在Ga岛的(2×3)再构均变为简单的(1×3)再构。 关键词：     

Comment on “The growth of Fe overlayers on Ag(100)” by G.C. Smith,H.A. Padmore and C. Norris

Smith, Padmore and Norris have claimed that the first three monolayers of Fe grown at room temperature on Ag(100) form a strained fcc γ-Fe layer for which the mismatch to the substrate is 11%. We point out a simple error in their calculations of mismatch, and suggest instead that such growth produces a bcc α-Fe(100) film, for which the mismatch to the substrate is only 0.8%.     

(100)MgO和(100)LaAlO3高温超导基片材料THz时域光谱研究

THz波段位于微波与红外之间 ,该波段电磁波与物质的相互作用是一个崭新的研究领域 .应用THz时域光谱技术研究了两种重要的单晶基片材料 (1 0 0 )MgO和 (1 0 0 )LaAlO3的THz光谱 .在 0 2— 2THz频率范围 ,得到这两种材料在THz波段的光学参数 .结果表明 ,在THz波段MgO基片材料的折射率 n和介电系数 ε不随频率的变化而变化 ,而LaAlO3基片材料的折射率和介电系数随着频率的增加而略有增加 .在 1THz频率处 ,测得MgO的复折射率 n =3 4 6 i0 0 0 1 ,复介电系数 ε =1 2 2 7 i0 0 6 ;LaAlO3的复折射率 n =4 78 i0 0 2 ,复介电系数 ε =2 2 5 i0 2 在THz波段 ,LaAlO3基片的介电损耗tanδ约为MgO的 5倍 ,且两者的介电损耗值均小于 0 0 1 ,说明MgO和LaAlO3材料作为高温超导器件基片材料可以工作于THz波段     

GaAs(100)表面(4×1)结构的UPS研究

用偏振的紫外光源测量了GaAs(100)表面(4×1)结构的UPS谱,从清洁表面和吸附氧以后UPS的差谱中辨别出了在价带顶以下2eV以内的表面态峰,根据用偏振光所得到的谱和跃迁选择定则的讨论,认为表面态包含了三个峰,价带顶以下0.5eV处有一个对应于表面Ga原子桥键态的峰,在0.7eV处有对应于表面As原子桥键态的峰,而在1.3eV处的峰则同表面原子的悬键态相联系。 关键词：     

K/GaAs(100)表面的氮化

K吸附层的存在能促进GaAs(100)表面在室温下的氮化.光电发射测量为此提供了证据.在将K/GaAs(100)暴露于纯氮以后，价带和芯能级谱均会出现显著变化：功函数有一定程度回升，价带谱中显露N2p峰，Ga2p和As2p芯能级谱中产生化学位移分量.就所研究的三种不同的K覆盖度(1/4，1/2和1ML)而言，1ML的那种显示了最强的促进作用. 关键词：     

小分子在Pd(100)面上的共吸附

本文应用紧束缚模型和单电子理论研究了几种小分子在Pd(100)面上的共吸附特性,结果表明:在Pd(100)面上两个吸附分子(或吸附原子)间的间接相互作用随吸附质与衬底之间的耦合强度的减小呈现振荡性衰减的趋势,并且,当O₂或H₂存在时,NO在Pd(100)面上的解离将受到影响,此外,根据两吸附质之间的间接相互作用,推断出一些吸附层结构,这些结果与实验结果作了比较。 关键词：     

Oxidation of Si(100)2x1 and Gex Si1−x (100)2x1

High resolution electron energy loss Spectroscopy (HREELS), X-ray photoelectron Spectroscopy (XPS) and low energy electron diffraction (LEED) have been used to characterize initial stages of oxidation of Si(100)2x1 and Ge_x Si_1−x (100)2x1 surfaces. Different oxidation stages of Si were identified by measuring Si 2p core level shifts and characteristic vibrations of Si-O-Si complexes. The latter may be described in the framework of continuous random network models.Then,from the experimentally determined frequencies, force constants,average bond angles and bond lengths are determined. Complementary,marker experiments with atomic hydrogen as a probe in conjunction with HREELS were used to determine the local, atomic structure for different stages of oxidation from chemical shifts of Si-H and Ge-H stretching mode intensities, respectively.     

ZnSe(100)极性表面电子结构研究

从实验和理论方面研究了闪锌矿结构ZnSe（100）表面电子结构，讨论了ZnSe（100）无再构无弛豫理想表面及其c（2×2）非二聚和二聚再构表面的结构稳定性，从中得到ZnSe（100）非二聚再构表面较理想表面和二聚再构表面稳定，支持了Farel等的实验结果，分析了ZnSe（100）理想表面与非二聚再构表面表面电子态差别，并与同步辐射光电子能谱作了对比，理论与实验符合较好 关键词：     

超导强磁场电源(0—100A)

随着国内超导磁体应用的发展,迫切需要摆脱使用蓄电池供电的状况。根据国外报道和具体工作需要,我们选用比较简单的电源形式,试制了一台0—100A的强磁场电源。本电源稳定度小于7×10~(-4)/10分钟;用微电机自动加流,加流速度可根据需要调节;电流可以预先设定;对于磁体失超有保护装置。     

The Rh(100)-(3 × 1)-2O structure

The O adsorption on Rh(100) has been studied using high resolution core level spectroscopy, low energy electron diffraction and scanning tunnelling microscopy. In addition to the well known (2 × 2), (2 × 2)-pg and c(8 × 2) structures at coverages of 0.25, 0.5 and 1.75 ML respectively, an intermediate (3 × 1) structure with a coverage of 2/3 ML is identified.     

Carbon monoxide chemisorption on Cu(100)-c(2 × 2)Pd

Chemisorption of carbon monoxide on Cu(100)-c(2 × 2)Pd was investigated using ultraviolet photoelectron spectroscopy. Adsorption was found to occur molecularly with a saturation coverage at 100 K which is approximately the same as that on Cu(100). Desorption spectra indicate that the CO-surface bond strength for the majority of the molecules is intermediate to that for the pure metals. The 4σ satellite, characteristic of photoemission from CO on Cu, was not observed.     

Cu(111),Cu(110)和Cu(100)表面的振动弛豫

用能带理论研究了Cu(111)、Cu(110)和Cu(100)表面的振动弛豫。结果表明,第一内层间距为2.073±0.008(收缩0.53％±0.008)[对Cu(111)],1.25±0.01(收缩2.2％±0.01[对Cu(110)],1.815±0.001(膨胀0.55％±0.001)[对Cu(100)];而第二内层间距为2.15±0.01(膨胀2.2％±0.01[对Cu(111)],1.32±0.01(膨胀3.6％±0.01)[对Cu(110)],2.084±0.001(膨胀15.5％±0.001)[对Cu(100)];而第三内层间距为2.24±0.01(膨胀7.3％±0.01时Cu(111)]。     

Surface phonon dispersion of Cu(100)c(2×2)N

The Cu(100) surface covered with atomic nitrogen has been studied with low energy electron diffraction (LEED), Auger electron spectroscopy (AES) and inelastic electron scattering (EELS). Atomic nitrogen, formed by thermal dissociation of NH₃ adsorbed at 100 K, forms a c(2×2) overlayer on the Cu(100) surface. The dispersion of adsorbate and substrate associated modes of the Cu(100) surface covered with a c(2×2) nitrogen overlayer has been measured along the two dimensional Brillouin zone in the - by inelastic electron scattering. The experimental data are compared to a lattice dynamical slab calculation. The Rayleigh-mode (S₄-phonon) is only slightly changed by the N-overlayer. An optimum fit for the perpendicular and parallel nitrogen modes (=320 cm^–1 and =740 cm^–1 at =0.1) is obtained when the nitrogen atom is placed 0.6 Å above the first copper layer.     

SrTiO_3(100)上La_(1-x)Sr_xMnO_3超薄膜的特性(英文)

In this paper, we briefly report the property difference of La_(1-x)Sr_xMnO_3 (x=0.1) ultra-thin films (~([001]) orientation) at different thickness grown on SrTiO_3 (100) substrate.It is found that the magnetic interaction is greatly enhanced when film t…