Ga在Ni(111)表面上形成的超结构

使用自制的简易蒸发源,将金属Ga蒸镀在Ni(111)表面上。在亚单层时,用低能电子衍射(LEED)和俄歇电子能谱(AES)观测到Ga在Ni(111)面上形成(3^(1/2)×3^(1/2))R30°和(2×2)两种超结构。并建立起近似平衡图,粗略地确定了这两种超结构存在的覆盖度和温度范围。 关键词：     

吸附Al,Sn后Si(111)面的电子结构及其比较

通过对吸附原子和衬底Si原子由于相互作用而产生的轨道交叠占有几率(OOP)和集团态密度的分析发现吸附Al和吸附Sn的Si(111)面能带中电子的占据状态很不一样,Si(111)3^1/2×3^1/2-Sn中有一个半充满的表面带,从而使体系具有表面金属性。而Si(111)3^1/2×3^1/2-Al中电子填满吸附原子和表面Si原子成键的表面态,反键的表面态全空,因此吸Al后的Si(111)面可能出现半导体特性。计算结果与实验结果 关键词：     

硫偏析在钼(111)表面上的有序结构

用AES和LEFD在700—800℃温度范围内研究了硫在钼(111)表面上的偏析动力学和表面结构。样品加热到800℃硫迅速地偏析到表面上并逐步地取代了表面上的碳。加热到700℃硫没有明显的表面偏析。硫的偏析主要受它的体扩散速率的控制,表面碳的存在也抑制了硫的表面偏析。不同温度下的偏析动力学实验后,分别进行了低能电子衍射实验,观察到钼(111)(3^1/2×3^1/2)R30°-硫和1/3(⁴⁴_-99)-硫两种表面结构的低能 关键词：     

Ag/Si（111）超薄膜光学二次谐波强度变化与结构相变研究

在130-830K温度范围内,系统研究了Si（111）-√3×√3-Ag和Si（111）-3×1-Ag超薄膜重构表面的光学二次谐波的温度依赖性,分析了信号强度的变化和表面结构之间的关联.结果表明,对于Si（111）-3×3-Ag结构薄膜表面而言,在130K到320 K的温度范围内,表面光学二次谐波信号强度的变化中没有出...     

一种改进的运动学低能电子衍射和数据平均方法在Si(111)31/2×31/2-Al表面上的应用

本工作运用运动学低能电子衍射和数据平均方法(KLEED和CMTA),对Si(111)3^1/2×3^1/2-Al表面的原子结构进行研究。在大的参数范围内对T₄和H模型进行优化后,发现T₄模型与实验符合得更好(R_VHT=0.158),并且定出Al原子和最上面六层Si原子的位置。该模型中所有键长相对于体内值的变化都在5％以内。它与由全动力学低能电子衍射(DL-EED)分析得到的模型完全相符。这一成功的应用再次表明改进后的KLEED和CMTA方法是一种简单、实用、可靠的表面结构分析手段,用它对一些很复杂的表面进行结构分析已成为可能。 关键词：     

Na/Si(111)3×1表面的NEXAFS研究

利用同步辐射光源测量Na2s二次电子部分产额谱得到Na诱导Si（111）3×1结构的近边Ｘ射线吸收精细结构（NEXAFS）谱，并用原子集团多重散射方法对几种可能的模型进行计算，与实验结果比较，认为Na/Si（111）3×1吸附结构与Mnch模型相一致．Na原子吸附在Si的顶位，Na—Si键长为0.3nm． 关键词：     

Ag(100)表面氧吸附的密度泛函理论和STM图像研究

用密度泛函理论研究了氧原子的吸附对于Ag(100)表面结构和电子态的影响.通过PAW总能计算研究了p(1×1)、c(2×2)和(2^1/2×22^1/2)R45°等几种原子氧覆盖度下的吸附结构,以及在上述结构下Ag(100)表面的弛豫特性、吸附能量、功函数等一系列物理量.研究表明：在(2^1/2×22^1/2)R45°-2O吸附Ag(100)表面的情况下,每格两列就会缺失 关键词： Ag(100)表面氧吸附 缺列再构 STM图像     

3C-SiC(001)-(2×1)表面原子与电子结构研究

采用广义梯度近似的密度泛函理论方法计算了3C-SiC（001）-（2×1）表面的原子及电子结构．计算结果表明,3C-SiC（001）-（2×1）表面为非对称性的Si二聚体模型,其二聚体的Si原子间键长为0.232 nm．电子结构的计算结果表明,在费米能级处有明显的态密度,因此3C-SiC（001）-（2×1）表面呈金属性．在带隙附近存在四个表面态带,一个位于费米能级附近,一个位于费米能级以上5 eV处,另外两个位于费米能级以下的价带中． 关键词： 碳化硅 密度泛函理论计算 原子结构 电子结构     

泡沫镍耦合金纳米结构增强拉曼散射

采用一种简易的化学置换反应方法在泡沫镍基底上生长花针状的金纳米结构,并将其作为表面增强拉曼散射（SERS）基底,主要研究置换时间对SERS基底性能的影响。采用COMSOL Multiphysics仿真软件对金纳米粒子高度分别为100,150,175,200 nm的基底进行电磁增强仿真,得到最大电场强度分别为20.112,29.060,24.766,21.382 V/m,计算得到增强因子分别为1.64×10⁵、7.13×10⁵、3.76×10⁵和2.09×10⁵。使用罗丹明6G（R6G）溶液作为探针分子,对不同置换时间下的泡沫镍镀金基底进行拉曼表征、检测极限测试以及拉曼mapping测试。测试结果表明,置换时间为10 min的基底增强效果是最佳的,对R6G分子的检测浓度可以达到10^-8 mol·L^-1,在613,774,1364 cm^-1这三个R6G分子的拉曼位移特征峰处的相对标准偏差值分别为11.3%、10.9%和11.9%,说明基底...     

硅基外延OsSi2电子结构及光电特性研究

基于第一性原理密度泛函理论的赝势平面波方法,对Si（111）基外延稳定正交相OsSi₂的能带结构、态密度以及光电特性进行了研究.研究结果表明,Si（111）基外延稳定正交相的OsSi₂是一种间接带隙半导体,禁带宽度为0.625 eV;其价带主要是由硅的3s,3p态电子和锇的5d态电子构成,导带主要由锇的5d态电子与硅的3s,3p态电子构成;其静态介电函数为15.065,折射率为3.85,吸收系数最大峰值为3.9665×10⁵cm^-1.利用理论计算的能带结构和态密度研究了Si（111）基外延稳定正交相OsSi₂的介电函数、折射率、吸收系数、光电导率和能量损失函数的变化规律,为Si（111）基外延OsSi₂的应用提供了理论基础.     

QUASI-KINEMATIC LOW-ENERGY ELECTRON DIFFRACTION AND ITS LATEST APPLICATIONS

In order to determine the structure of complex and/or stepped surfaces that are very difficult to or even beyond the capability of the full dynamic low-energy electron diffraction calculation, recently we have proposed the quasi-kinematic low-energy electron diffraction (QKLEED) approach and employed it to solve the structure of some important surfaces such as Si(111)-(3^1/2×3^1/2) R30°-Al and Si(111)-(3^1/2×3^1/2) R30°-Ag. In the present paper, following the highlights of QKLEED we give the latest application of it, i.e., the structural determination of the Si(111)-(3^1/2×3^1/2) R30°-Au, Si(111)-(3^1/2×3^1/2) R30°-Sn, and Pd(001)-c(2×2)-Mn surfaces.     

Observation of Si(111) and gold-deposited Si(111) surfaces using micro-probe reflection high-energy electron diffraction

Observations of clean Si(111) and gold-deposited Si(111) surfaces have been performed using micro-probe reflection high-energy electron diffraction. It was found that many atomic steps on a Si(111) surface run in nearly the same direction, about 9° off the [1̄1̄2] direction. When gold was deposited on this surface at a substrate temperature of about 800°C, 5 × 1, diffuse √3 × √3R30°, sharp √3 × √3 R30° structures and Au clusters appeared on the surface with continuation of the deposition. During the deposition process, it was found that one kind of Si(111) 5 × 1 Au domain grew selectively along these atomic steps and nearly covered the entire surface. A phenomenon of gold clusters moving during the deposition was also observed. These clusters all moved in nearly the same direction so as to climb the atomic steps.     

Leed,aes and photoemission measurements of epitaxially grown GaAs(001), (111)A and (1̄1̄1̄)B surfaces and their behaviour upon cs adsorption

Epitaxially grown GaAs(001), (111) and (1?1?1?) surfaces and their behaviour on Cs adsorption are studied by LEED, AES and photoemission. Upon heat treatment the clean GaAs(001) surface shows all the structures of the As-stabilized to the Ga-stabilized surface. By careful annealing it is also possible to obtain the As-stabilized surface from the Ga-stabilized surface, which must be due to the diffusion of As from the bulk to the surface. The As-stabilized surface can be recovered from the Ga-stabilized surface by treating the surface at 400°C in an AsH₃ atmosphere. The Cs coverage of all these surfaces is linear with the dosage and shows a sharp breakpoint at 5.3 × 10¹⁴ atoms cm^?2. The photoemission reaches a maximum precisely at the dosage of this break point for the GaAs(001) and GaAs(1?1?1?) surface, whereas for the GaAs(111) surface the maximum in the photoemission is reached at a higher dosage of 6.5 × 10¹⁴ atoms cm^?2. The maximum photoemission from all surfaces is in the order of 50μA Im^?1 for white light (T = 2850 K). LEED measurements show that Cs adsorbs as an amorphous layer on these surfaces at room temperature. Heat treatment of the Cs-activated GaAs (001) surface shows a stability region of 4.7 × 10¹⁴ atoms cm^?2 at 260dgC and one of 2.7 × 10¹⁴ atoms cm^?2 at 340°C without any ordering of the Cs atoms. Heat treatment of the Cs-activated GaAs(111) crystal shows a gradual desorption of Cs up to a coverage of 1 × 10¹⁴ atoms cm^?2, which is stable at 360°C and where LEED shows the formation of the GaAs(111) (√7 × √7)Cs structure. Heat treatment of the Cs-activated GaAs(1?1?1?) crystal shows a stability region at 260°C with a coverage of 3.8 × 10¹⁴ atoms cm^?2 with ordering of the Cs atoms in a GaAs(1?1?1?) (4 × 4)Cs structure and at 340°C a further stability region with a coverage of 1 × 10¹⁴ at cm^?2 with the formation of a GaAs(1?1?1?) (√21 × √21)Cs structure. Possible models of the GaAs(1?1?1?) (4 × 4)Cs, GaAs(1?1?1?)(√21 × √21)Cs and GaAs(111) (√7 × √7)Cs structures are given.     

Medium energy ion scattering investigation of methylthiolate-induced modification of the Au(111) surface

100 keV H⁺ scattering has been used to investigate the structure of the methylthiolate/Au(111) interface in the Au(111)(√3 × √3)R30° phase. Adsorption of the thiolate onto the clean Au(111) surface leads to a large drop in the scattered ion yield due to the lifting of the clean surface ‘herring-bone’ reconstruction, but the thiolate-covered surface shows an ion yield higher than that of an unreconstructed Au(111) surface, providing direct evidence of a significant number of Au atoms that are displaced from their bulk-terminated positions at the buried interface. Simulations for two different Au adatoms models at the interface, namely, the Au-adatom-monothiolate (AAM) and Au-adatom-dithiolate (AAD) models, show significant sensitivity to the exact values of interlayer spacings and atomic vibrational amplitudes, but the comparison with experimental results appears to favour the AAD model with 0.17 ML Au adatoms in bridging sites at the interface.     

Diffuse scattering from Ge(111) surface at high temperature

On heating a clean Ge(111) surface above 240°C, Ge(111) 2 × 8 surface structure changes to 1 × 1 one. We have first observed twofold splitting diffuse scattering in RHEED patterns from the Ge(111) 1 × 1 surface at high temperatures. A modulated 2 × 2 structure is proposed as a structural model for the diffuse scattering. The Fermi-surface instability of dangling-bond electrons at the surface is studied as an origin of the formation of the modulated structure.     

Study of Ag/Si(111) submonolayer interface: I. Electronic structure by angle-resolved UPS

Angle-resolved ultraviolet photoelectron spectra have been measured for well defined Ag/Si(111) submonolayer interfaces of (1) $\text{Si(111)(}\text{3}\text{×}\text{3}\text{)R30°-Ag}$, (2) “Si(111)(6 × 1)-Ag”, and (3) Ag/Si(111) as deposited at room temperature. Non-dispersive and very narrow (FWHM ～ 0.4–0.5 eV) Ag 4d derived peaks are found at 5.6 and 6.5 eV below the Fermi level for surface (1) and at 5.3 and 6.0 eV for surface (2). Dispersions of sp “binding” states in the energy range between E_F and Ag 4d states have been precisely determined for surface (1). Electronic structures similar to those of the Ag(111) surface, including the surface state near E_F, have been observed for surface (3).     

Superlattices formed by electrodeposition of silver on iodine-pretreated Pt(111); studies by LEED,Auger spectroscopy and electrochemistry

Reported are studies by LEED and Auger spectroscopy of silver layers electrodeposited on well-characterized Pt(111) surfaces from aqueous solution. Prior to electrodeposition. the Pt(111) surface was treated with I₂ vapor to form the Pt(111) ($\text{7}\text{×}\text{7}$)R19.1°-I superlattice which protected the Pt and Ag surfaces from attack by the electrolyte and residual gases. Electrodeposition of silver occurred in four distinct ranges of electrode potential. Ordered layers having (3 × 3) and (18 × 18) (coincidence lattice) LEED patterns were formed at all coverages from the onset of deposition to the highest coverages studied, about twenty equivalent atomic layers. Formation of ordered Ag layers has therefore been demonstrated, at least for deposits of limited thickness. Auger spectra revealed that for deposits of a few atomic layers. The iodine layer remained attached to the surface during multiple cycles of electrodeposition and dissolution of silver from iodine-free solution. Each peak of the voltammetric current-potential scan produced a change in the LEED pattern.     

Electric-Field Gradients at Group-III Sites on GaAs and InAs (111)B Surfaces

We report a comparison of electric-field gradients (EFGs) measured at the group-III sites on epitaxially-grown surfaces of 2×2-reconstructed GaAs and InAs crystals. For this purpose, we used ¹¹¹In→¹¹¹Cd perturbed-angular-correlation (PAC) spectroscopy. Sharp spectral lines characterize the perturbation functions corresponding to both surfaces. On GaAs surface, we observe only one well-defined nuclear electric-quadrupole interaction (NQI); and on the InAs surface, we observe a primary and a secondary NQI. Very similar but experimentally-distinguishable values of the EFG-parameters characterize the primary interactions corresponding to the GaAs and InAs surfaces. Specifically, for the GaAs and InAs surfaces, ω _Q =28.0±0.2 Mrad s⁻¹ and η=0.43±0.02 and ω _Q =28.8±0.2 Mrad s⁻¹ and η=0.39±0.02, and the angles between EFG z-axis and the (111) direction are 65°±3° and β=53°±3°, respectively. These unexpected results indicate that the so-called lattice contribution to the EFG is not significant. Moreover, for the primary NQIs on both surfaces, the similar parameter values demonstrate that chemical differences between the ¹¹¹In probe and the indigenous Ga surface atoms cause no large quantitative effects. This information indicates that impurity probes and PAC spectroscopy can be used effectively to investigate III–V surfaces. This revised version was published online in September 2006 with corrections to the Cover Date.     

用扫描隧道显微镜观察石墨被Au离子轰击后的表面损伤

用扫描隧道显微镜研究石墨被Au离子轰击后的表面损伤。实验结果表明:用低剂量(1×10¹²ion/cm²)530keV的Au⁺和4.5MeV的Au⁺⁺均匀轰击石墨。在石墨表面所产生的最显著的损伤是单个入射Au离子造成的小丘,小丘的横向平均线度约为1.8nm。从高分辨的扫描隧道显微镜图象可以看出,这种损伤往往伴有多种形式的3^1/2×3^1/2R 30°的超结构(R为石墨的晶格常数)