基于graphene条带的硅纳米结构

采用分子动力学模拟方法研究了graphene条带上生长硅纳米结构的过程,分析了不同温度下硅原子在graphene条带边沿生成的新型纳米结构.研究表明,随机分布的硅原子吸附到锯齿型graphene条带边沿在不同的温度T下可生成不同类型的硅纳米结构：300K≤T<2000K时形成无规则的团簇,2000K≤T≤2800K时形成单原子链结构,2800K<T<3900K时形成含缺陷的硅链结构,T≥3900K时硅原子逐渐替代条带边沿的碳原子直至graphene条带破坏.而硅原子吸附到扶手椅型graphene条带边沿在300K≤T<3000 K内仅能形成非链状的不定型的硅纳米结构. 关键词： graphene 硅 纳米结构 分子动力学模拟     

硅晶体表面石墨烯褶皱形貌的分子动力学模拟研究

本文利用分子动力学的方法和模拟退火技术从原子尺度分析研究了Si (100), Si (111)和Si (211)表面单原子层石墨烯的褶皱形貌及其演化特点. 研究表明, 分别置于Si晶体的三种不同原子表面的石墨烯都展现出原子尺度的褶皱形貌. 石墨烯与Si晶体表面原子的晶格失配是引起石墨烯褶皱的主要原因. 研究发现, Si晶体表面石墨烯的褶皱形貌强烈的依赖于退火温度. 石墨烯的褶皱形貌还将直接影响其在Si晶体表面的吸附稳定性. 这些研究结果有助于人们认识基于Si晶体衬底的石墨烯的结构形貌及其稳定性, 为石墨烯的进一步应用提供理论参考.     

动力学研究AlN/α-Al2Ｏ3（0001）薄膜生长初期的吸附与扩散

采用基于第一性原理的从头计算分子动力学方法,计算了300—800℃下AlN吸附过程与系统能量、动力学轨迹以及扩散系数.研究表明,吸附过程由物理吸附、化学吸附和表面稳定态三个阶段组成,在吸附成键过程中,温度越高,粒子平均表面扩散能力增强.N原子的扩散系数大于Al原子的扩散系数,尤其是在物理吸附阶段.在较高温度条件下（大于700℃）,N的解吸附作用明显增强,不利于AlN的稳定吸附生长,500—700℃之间的温度有利于AlN在α-Al₂Ｏ₃（0001）表面的稳定吸附生 关键词： 2Ｏ₃（0001）表面')" href="#">α-Al₂Ｏ₃（0001）表面 扩散 吸附生长 从头计算分子动力学     

Fe/ZnO(0001-)界面的同步辐射光电子能谱研究

利用同步辐射光电子能谱研究了Fe／ZnO生长模式、界面化学反应和电子结构．结果表明，Fe在ZnO（0001^-）表面以类SK模式生长（单层加岛状生长）．当沉积约2A的Fe后，生长模式开始从二维层状生长转变成混合模式生长．界面价带谱和Fe3p芯能级谱的分析表明，在低覆盖度下，约有一个原子层（约1．5A）的Fe被ZnO（0001）面的外层0原子氧化，随着沉积厚度的增加，金属态Fe的信号逐渐增强．当吸附了5．1A的Fe时，出现了较强的金属Fe的Fermi边，说明出现了Fe的金属态．此外，在Fe原子吸附过程中，样品功函数在Fe厚度为0．2A时达到最小值4．5．eV，偶极层形成后逐渐稳定在4．9eV．     

高温退火对蓝宝石基片的表面形貌和对CeO2缓冲层以及Tl-2212超导薄膜生长的影响

研究了蓝宝石(1102)基片在不同温度和时间下退火时表面形貌和表面相结构的变化,以及它对CeO₂缓冲层和Tl-2212超导薄膜生长的影响.原子力显微镜(AFM)研究表明,在流动氧环境中1000℃温度下退火,蓝宝石(1102)的表面首先局部区域形成台阶结构,然后表面形成叠层台阶结构,随着退火时间的延长,表面发生了台阶合并现象,表面形貌最终演化为稳定的具有光滑平台的宽台阶结构.XRD测试表明,通过高温热处理可以大幅度提高蓝宝石基片表面结构的完整性.在1000℃温度下热处理20 h的蓝宝石 关键词： Tl-2212超导薄膜 蓝宝石 缓冲层     

高温退火对蓝宝石基片的表面形貌和对CeO2缓冲层以及Tl-2212超导薄膜生长的影响

研究了蓝宝石(1102)基片在不同温度和时间下退火时表面形貌和表面相结构的变化，以及它对CeO₂缓冲层和Tl-2212超导薄膜生长的影响.原子力显微镜(AFM)研究表明，在流动氧环境中1000℃温度下退火，蓝宝石(1102)的表面首先局部区域形成台阶结构，然后表面形成叠层台阶结构，随着退火时间的延长，表面发生了台阶合并现象，表面形貌最终演化为稳定的具有光滑平台的宽台阶结构.XRD测试表明，通过高温热处理可以大幅度提高蓝宝石基片表面结构的完整性.在1000℃温度下热处理20 h的蓝宝石     

超薄金属膜生长研究新进展

综述了近几年来超薄金属膜（只是一个或几个单原子层的薄膜）生长研究中的新进展，利用隧道电子显微术，热原子散射技术，反射高能电子衍射技术等方法，人们发现了许多有趣的新现象：如不同的生长形貌（分形生长，枝晶生长及团状生长）“再现的逐层生长模式”生长过程中沉积Ａｕ原子诱发的Ａｇ衬底表面空洞的形成等。     

高温退火对蓝宝石基片的表面形貌和对CeO缓冲层以及Tl-2212超导薄膜长的影响

研究了蓝宝石(1102)基片在不同温度和时间下退火时表面形貌和表面相结构的变化,以及它对CeO2缓冲层和T1-2212超导薄膜生长的影响.原子力显微镜(AFM)研究表明,在流动氧环境中1000℃温度下退火,蓝宝石(1102)的表面首先局部区域形成台阶结构,然后表面形成叠层台阶结构,随着退火时间的延长.表面发生了台阶合并现象,表面形貌最终演化为稳定的具有光滑平台的宽台阶结构.XRD测试表明,通过高温热处理可以大幅度提高蓝宝石基片表面结构的完整性.在1000℃温度下热处理20 h的蓝宝石(1102)基片上可以生长出具有面内取向的CeO2(001)缓冲层.在具有缓冲层的蓝宝石基片上可以制作出高质量c轴织构的外延11-2212超导薄膜,其临界转变温度(Tc)为104.7 K,液氮温度下临界电流密度(Jc)达到3.5 MA/cm2,微波表面电阻R(77 K,10 GHz)约为390μΩ.     

碳纳米管熔接金电极的分子动力学模拟

利用分子动力学模拟方法,研究了单壁碳纳米管与Au电极的高温熔接. 模拟结果表明,用端口吸附了Au团簇的碳纳米管在高温下能很好地与Au电极熔接. 首先将Au团簇放置于碳纳米管开口处进行高温退火,退火温度在1100 K左右,Au团簇部分Au原子进入碳纳米管管内,吸入碳纳米管中的Au原子形成壳层螺旋结构的Au纳米线,管外Au团簇呈无定形结构. 然后将吸附了Au团簇的碳纳米管与Au电极进行熔接,高温退火后,碳纳米管与Au电极表面之间形成了稳固的熔接,熔接最佳温度在800 K左右. 关键词： 碳纳米管 金电极 分子动力学模拟     

Ge在Ru(0001)表面上生长及其性质研究

报道Ge在Ru(0001)表面上生长以及相互作用行为的扫描隧道显微镜（STM）和x射线光电子能谱（XPS）研究. STM的实验结果表明Ge在Ru(0001)表面的生长呈典型的Stranski_Krastanov生长模式，Ge的覆盖度小于单原子层时呈层状生长，而从第二层开始呈岛状生长. XPS测量显示衬底Ru(0001)与Ge的相互作用很弱. Ru(0001)表面的Ru 3d5/2和Ru 3d3/2芯态结合能分别处于2798和2840 eV. 随着Ge的生长，到Ge层的厚度为20个单原子层，衬底Ru 3d芯态结合能减小了约02 eV，而Ge 3d芯态结合能从Ge低覆盖度时的289 eV增加到了290 eV，其相对位移约为01 eV. 关键词： Ge Ru表面 生长 相互作用     

STM/STS investigation of edge structure in epitaxial graphene

In this paper, we have used low temperature scanning tunneling microscopy and spectroscopy (LT-STM/STS) to study zigzag or armchair edges of epitaxial graphene on 6H-SiC (0001). The monolayer carbon structures exhibit occasionally one-dimensional ridge (1D) in close vicinity to step edge. This ridge exhibits different edges orientations in armchair–zigzag transition which give rise to different local density of states (LDOS) along this 1D structure. This ridge formation is likely explained by residual compressive in-plane stresses.     

Formation of a quasi-free-standing graphene with a band gap at the dirac point by Pb atoms intercalation under graphene on Re(0001)

The control of the graphene electronic structure is one of the most important problems in modern condensed matter physics. The graphene monolayer synthesized on the Re(0001) surface and then subjected to the intercalation of Pb atoms is studied by angle-resolved photoelectron spectroscopy and low-energy electron diffraction. The intercalation of Pb atoms under graphene takes place when the substrate is annealed above 500°C. As a result of the intercalation of Pb atoms, graphene becomes quasi-free-standing and a local band gap appears at the Dirac point. The band gap changes with the substrate temperature during the formation of the graphene/Pb/Re(0001) system. The band gap is 0.3 eV at an annealing temperature of 620°C and it increases up to 0.4 eV upon annealing at 830°C. Based on our data, we conclude that the band gap is mainly caused by the hybridization of the graphene π state with the rhenium 5d states located near the Dirac point of the graphene π state.     

Evidence of structural strain in epitaxial graphene layers on 6H-SiC(0001)

The early stages of epitaxial graphene layer growth on the Si-terminated 6H-SiC (0001) are investigated by Auger electron spectroscopy (AES) and depolarized Raman spectroscopy. The selection of the depolarized component of the scattered light results in a significant increase in the C-C bond signal over the second order SiC Raman signal, which allows us to resolve submonolayer growth, including individual, localized C=C dimers in a diamondlike carbon matrix for AES C/Si ratio of approximately 3, and a strained graphene layer with delocalized electrons and Dirac single-band dispersion for AES C/Si ratio >6. The linear strain, measured at room temperature, is found to be compressive, which can be attributed to the large difference between the coefficients of thermal expansion of graphene and SiC. The magnitude of the compressive strain can be varied by adjusting the growth time at fixed annealing temperature.     

Growth mechanism of the Pd(100)-p(2×2)-p4g-Al surface alloy

We have studied the growth mechanism of a Pd(100)-p(2×2)-p4g-Al surface alloy by scanning tunneling microscopy (STM). The surface alloy has a bilayer structure and is formed by annealing at 450–700 K (depending on the initial aluminum coverage) after the deposition of aluminum on Pd(100) at room temperature. The ratio of the surface-alloy coverage to the initial aluminum coverage is found to be constant (0.44) irrespective of the initial aluminum coverage from 0.5 monolayers (ML) up to 2 ML. The growth mechanism of the surface alloy is proposed on the basis of the STM measurements at various annealing temperatures. Upon annealing at 450 K, some of the surface aluminum atoms migrate into the bulk and, instead, palladium atoms come out to the surface. These palladium atoms react with aluminum atoms remaining on the surface to form a surface alloy. When the initial aluminum coverage is less than 1 ML, bilayer-high islands of the surface alloy with an average area of 100 nm² are formed at 450–500 K, which diffuse on the terrace at 500–700 K and coalesce to form larger islands. A possible role of the percolation transition of aluminum islands in the formation of the surface alloy is discussed.     

Molecular dynamics study of temperature-dependent ripples in monolayer and bilayer graphene on 6H—SiC surfaces

Using classical molecular dynamics and a simulated annealing technique,we show that microscopic corrugations occur in monolayer and bilayer graphene on 6H-SiC substrates.From an analysis of the atomic configurations,two types of microscopic corrugations are identified,namely periodic ripples at room temperature and random ripples at high temperature.Two different kinds of ripple morphologies,each with a periodic structure,occur in the monolayer graphene due to the existence of a coincidence lattice between graphene and the SiC terminated surface(Si-or C-terminated surface).The effect of temperature on microscopic ripple morphology is shown through analysing the roughness of the graphene.A temperature-dependent multiple bonding conjugation is also shown by the broad distribution of the carbon-carbon bond length and the bond angle in the rippled graphene on the SiC surface.These results provide atomic-level information about the rippled graphene layers on the two polar faces of the 6H-SiC substrate,which is useful not only for a better understanding of the stability and structural properties of graphene,but also for the study of the electronic properties of graphene-based devices.     

Defect Characterization of 6H-SiC Studied by Slow Positron Beam

利用单能慢正电子束流,对原生的和经过电子辐照的6H-SiC内的缺陷形成及其退火行为进行研究．发现在n型6H-SiC中,经过退火后缺陷浓度降低．这主要是因为在退火过程中缺陷和间隙子的相互作用所引起．n型6H-Si经过1400 oC、30 min真空退火后,在SiC表面形成一个大约20 nm的Si层,这是在高温退火过程中Si原子向表面逸出的有力证明．在高温退火中,在样品的近表面区域有一个明显的表面效应,既在这些区域的S参数整体较大,这种现象与高温退火中Si不断向表面逸出有关．经过10 MeV的电子辐照,在n型6H-SiC中,正电子有效扩散长度从86.2 nm减少至39.1 nm,说明在样品中由于电子辐照产生大量缺陷．但是对p型6H-SiC,经过10 MeV电子辐照后有效扩散长度变化不大,这与其中缺陷的正电性有关．同时还对n型6H-SiC进行了1.8 MeV电子辐照后的300 oC退火实验,发现退火后缺陷浓度不减反增,这主要是因为在退火过程中,一些双空位缺陷和Si间隙子互相作用从而产生了VC缺陷的缘故．     

Passivation effects of phosphorus on 4H-SiC(0001) Si dangling bonds: A first-principles study

The effect of phosphorus passivation on 4H-SiC(0001) silicon(Si) dangling bonds is investigated using ab initio atomistic thermodynamic calculations. Phosphorus passivation commences with chemisorption of phosphorus atoms at high-symmetry coordinated sites. To determine the most stable structure during the passivation process of phosphorus, a surface phase diagram of phosphorus adsorption on SiC(0001) surface is constructed over a coverage range of 1/9–1 monolayer(ML). The calculated results indicate that the 1/3 ML configuration is most energetically favorable in a reasonable environment. At this coverage, the total electron density of states demonstrates that phosphorus may effectively reduce the interface state density near the conduction band by removing 4H-SiC(0001) Si dangling bonds. It provides an atomic level insight into how phosphorus is able to reduce the near interface traps.     

A leed and AES study of the adsorption of chlorine on W(100) at room temperature

The surface structures formed on room temperature adsorption of chlorine on W(100) and subsequent annealing of the saturated surface have been characterised by LEED. The progress of gas adsorption was followed by AES which was also used to observe relative chlorine coverage on annealing. Room temperature adsorption was random up to the saturation exposure of 1.7 L. On annealing the chlorine adlayer ordering commenced at about 800 K. One-dimensional ordering into rows along the <1, 1> directions was followed by the ordering of these into two 2D structures: an interpenetrating $\text{7}\text{1}\text{1}\text{1}$ at 830 K and an interpenetrating $\text{5}\text{1}\text{6}\text{1}$ for 860 K and above. Desorption started after 1050 K annealing and was complete by 1440 K. Saturation chlorine coverage is inferred as 5 × 10¹⁴ atoms cm^?2 and the single desorption peak coupled with the LEED analysis suggests that chlorine is bridge bonded to the W(100) surface for the ordered overlayer.     

Electronic structure of epitaxial graphene layers on SiC: effect of the substrate

A strong substrate-graphite bond is found in the first all-carbon layer by density functional theory calculations and x-ray diffraction for few graphene layers grown epitaxially on SiC. This first layer is devoid of graphene electronic properties and acts as a buffer layer. The graphene nature of the film is recovered by the second carbon layer grown on both the (0001) and (0001[over]) 4H-SiC surfaces. We also present evidence of a charge transfer that depends on the interface geometry. Hence the graphene is doped and a gap opens at the Dirac point after three Bernal stacked carbon layers are formed.     

Charge-transfer-induced cesium superlattices on graphene

We investigate cesium (Cs) adsorption on graphene formed on a 6H-SiC(0001) substrate by a combined scanning tunneling microscopy and density functional theory study. Individual Cs atoms adsorb preferentially at the rim region of the well-defined 6×6 substrate superstructure and on multilayer graphene. By finely controlling the graphene thickness and Cs coverages (1/3 ML and 1?ML), we here demonstrate two intriguing and well-ordered Cs superlattices on bilayer and multilayer graphene (<6 layers). Statistical analysis of the Cs-Cs interatomic distance reveals a hitherto unobserved Cs-Cs long-range electrostatic potential caused by charge transfer from Cs to graphene, which couples with the inhomogeneous substrate potential to stabilize the observed Cs superlattices. The present study provides a new avenue to fabricate atomic and molecular superlattices for applications in high-density recording and data storage.