Theoretical modelling of surface phonons

We present a mini review of progress made towards theoretical modelling of surface phonons. We outline the essential ingredients of two theoretical methods, viz. an adiabatic bond charge method for semiconductor surfaces and the ab-initio density-functional perturbation method for solid surfaces in general. From the results of theoretical calculations we establish trends and criteria for the existence of localized phonon modes on group-IV(001) and III-V(110) semiconductor surfaces. We further obtain signatures of characteristic vibrational modes which develop during dissociative molecular adsorption on Si(001) surfaces. The results are compared with available experimental measurements. Some remarks are forwarded regarding manipulation of surface phonon modes for scientific advances and technological applications.      

Ni(110)-p2mg(2×1)-CO表面的几何结构和电子态

利用密度泛函理论(DFT)总能计算研究了Ni(110)-p2mg(2×1)-CO表面的原子结构和电子态. 计算结果表明: CO分子吸附于该表面的短桥位附近, 分子吸附能为1.753 eV, CO分子的键长dC—O为0.117 nm, 分子与表面竖直方向的夹角为20.0°, 碳原子和短桥位中点的连线与竖直方向的夹角为20.9°; 吸附的CO分子内原子间的伸缩振动频率为1876和1803 cm-1. 态密度研究结果表明吸附作用主要来自CO分子π、σ轨道与衬底d轨道间的杂化作用. CO分子σ轨道和衬底表面镍原子dxz轨道杂化形成的表面电子态主要位于费米能以下-10.4 至-8.8 eV和-7.4至-5.1 eV 范围内. σ和dxz轨道间的杂化作用可能是形成p2mg表面对称性的重要因素之一.     

m面蓝宝石上外延（110）取向立方MgZnO薄膜及其日盲紫外探测器件研究

由于在日盲紫外探测方面的应用前景,具有合适带隙的MgZnO合金半导体薄膜受到越来越多的关注。获得具有择优取向的单一相MgZnO对提升MgZnO基日盲紫外探测器性能至关重要。本文利用低压金属有机化学气相沉积（LP-MOCVD）方法在m面蓝宝石衬底上制备了一系列不同组分的Mg_xZn_1-xO薄膜。光学和结构特性测试结果表明：Zn摩尔分数达到55%的Mg_0.45Zn_0.55O薄膜依然是单一立方相,其光学带隙可以达到4.7 eV。立方岩盐结构MgZnO与m面蓝宝石衬底的外延结构关系为（110）_MgZnO‖（1010）_sapphire、[001]_MgZnO‖[1210]_sapphire和[110]_MgZnO‖[0001]_sapphire。唯一确定的面内取向有利于薄膜晶体质量的提高。基于（110）取向立方相Mg_0.45Zn_0.55O薄膜制备金属-半导体-金属（MSM）结构器件,获得了光响应峰在260 nm、光响应截止波长278 nm的日盲紫外探测器。     

Effects of Surface Defects on Adsorption of CO and Methyl Groups on Rutile TiO$_\text{2}$(110)

The interaction of reactants with catalysts has always been an important subject for catalytic reactions. As a promising catalyst with versatile applications, titania has been intensively studied for decades. In this work we have investigated the role of bridge bonded oxygen vacancy (O\begin{document}$_\textrm{v}$\end{document}) in methyl groups and carbon monoxide (CO) adsorption on rutile TiO\begin{document}$_2$\end{document}(110) (R-TiO\begin{document}$_2$\end{document}(110)) with the temperature programmed desorption technique. The results show a clear different tendency of the desorption of methyl groups adsorbed on bridge bonded oxygen (O\begin{document}$_\textrm{b}$\end{document}), and CO molecules on the five coordinate Ti\begin{document}$^{4+}$\end{document} sites (Ti\begin{document}$_{5\textrm{c}}$\end{document}) as the O\begin{document}$_\textrm{v}$\end{document} concentration changes, suggesting that the surface defects may have crucial influence on the absorption of species on different sites of R-TiO\begin{document}$_2$\end{document}(110).     

Shear-strain induced structural relaxation of Cu Σ3 [110](112) symmetric tilt grain boundary: The role of foreign atoms and temperature

Grain boundaries (GBs) relaxation is a promising and effective strategy to improving GB stability or stabilizing nanocrystalline metals. However, previous studies mainly focused on nanocrystalline pure metals and GB behaviors therein, without considering the role of foreign atoms such as impurity or alloying atoms in GB relaxation. In this work, the shear-strain induced structural relaxation of pure Cu Σ3 [110](112) symmetric tilt GBs (STGBs), and the effects of foreign elements (Fe and Ni) and temperature on the GB relaxation were investigated in detail by molecular dynamics method. The results show that shear strain can trigger the structural relaxation of pure, Fe- and Ni-containing Cu GBs by the emission of Shockley partial dislocations from Cu GBs. Both Fe and Ni have impediment effects on the shear-strain induced GB relaxation, though the content of Fe or Ni atom (0.00165 at.%) is quite low in the GB model. The temperature cannot trigger GB relaxation independently within the considered temperature range, but play a positive role in the shear-strain induced structural relaxations of pure, Fe- and Ni-containing Cu Σ3 [110](112) STGBs. Our work might gain new insights into the mechanically induced GB relaxation in nanocrystalline copper and could be beneficial for improving the stability of Cu GBs.     

Angular resolved autoionization spectroscopy of N2 on Ni(110)

Angular resolved autoionization spectra after core to bound excitation of N₂ adsorbed on Ni(110) are presented. The experimental autoionization spectra are compared with calculated spectra for the model system Ni---N---N by application of the many-body Green's function technique using SCF-MO-CNDO one particle wavefunctions. The angular dependences of the autoionization lines are explicitly calculated. The theoretical approach allows one to assign the spectra obtained after core to bound excitation including angular effects within the framework of molecular orbital theory. The assignment is compared with results for the CO on Ni(110) system.     

H14[NaP5W29MoO110]: a Novel and Useful Catalyst for Aminolysis of Epoxides with Amines under Solvent-Free Conditions

A simple and efficient method has been developed for the synthesis of β-amino alcohols by ring opening of epoxides in the presence of a catalytic amount of H14[NaP5W29MoO110] at room temperature under solvent-free conditions. The reaction works well for both aromatic and aliphatic amines.     

并五苯分子在Ag(110)表面成膜过程中的结构研究

采用低能电子衍射原位研究了并五苯分子（C₂₂H₁₄）在Ag(110)单晶表面的生长，观察了在初期沉积过程及随后基底变温过程中分子层结构的形成和变化.室温下并五苯分子在Ag(110)基底表面具有高的迁移性，从开始无序的亚单层膜结构逐渐形成有序的单层膜结构．实验和理论分析表明：并五苯分子平铺在Ag(110)表面，形成了与基底构成有关的有序结构，存在沿基底晶向成镜面对称的两种畴界取向，在基底温度从室温升高到接近并五苯升华温度的过程中，基底上的有序分子层结构保持稳定不变 关键词： 并五苯 低能电子衍射图案 分子层结构 Ag(110)     

The role of surface and volume defects in the fracture of glass under quasi-static and dynamic loadings

In this paper, the role of surface and volume defects on fracture in soda-lime glass is analyzed when samples are submitted to quasi-static or dynamic loadings. To investigate fracture, different experiments are carried out, namely, quasi-static compression of glass spheres and edge-on-impacts. The first test series aims at studying crack initiation. Different surface treatments are performed to study their influence on the failure load, from which it is concluded that initiation of cracks occurs in the vicinity of the contact surface. The second series is concerned with the examination of crack patterns under dynamic loadings with two different strikers (i.e., soft/flat and hard/perforating projectiles). Crack initiation under dynamic load histories is investigated near and far from the impact zone and it is concluded that it cannot take place within the volume, except in a very small zone close to the impact point. Conversely, initiation of damage from the surface, at a location far from the impact point, is possible and clearly present with a soft projectile.