共查询到20条相似文献,搜索用时 156 毫秒
1.
利用第一性原理的离散变分局域密度泛函方法,采用团簇模型(Si34H36-W11)来模拟STM操纵Si(111)-7×7表面顶角吸附原子的过程.通过分析在进行原子操纵过程中体系的能量与电子云密度分布来研究针尖和外电场的作用.结果表明,当针尖与样品间距离较近时,利用两者间有较强的相互作用,能有效地降低脱出能的能垒高度.外电场对体系脱出能的影响与其大小及极性有关,当样品上所加正偏压增强时,脱出能曲线高度单调下降,而外电场极性为负时,反而稍有增高.仅考虑针尖和样品之间的静态电子相互作用及静电场的作用,尚不能使被操纵原子脱离样品表面.最后讨论了在Si(111)-7×7表面上进行原子操纵的其他机理. 相似文献
2.
利用扫描隧道显微镜和扫描隧道谱(STM/STS)及单原子操纵,系统研究了单个钴原子(Co) 及其团簇在Rh (111)和Pd (111)两种表面的吸附和自旋电子输运性质. 发现单个Co原子在Rh (111)上有两种不同的稳定吸附位,分别对应于hcp和fcc空位, 他们的高度明显不同,在针尖的操纵下单个Co原子可以在两种吸附位之间相互转化. 在这两种吸附位的单个Co原子的STS谱的费米面附近都存在很显著的峰形结构, 经分析认为Rh (111)表面单个Co原子处于混价区,因此这一峰结构是d轨道共振 和近藤共振共同作用的结果.对于Rh (111)表面上的Co原子二聚体和三聚体, 其费米面附近没有观测到显著的峰,这可能是由于原子间磁交换相互作用 和原子间轨道杂化引起的体系态密度改变所共同导致.与Rh (111)表面不同, 在Pd (111)表面吸附的单个Co原子则表现出均一的高度.并且对于Pd (111)表面所有 单个Co原子及其二聚体和三聚体,在其STS谱的费米面附近均未探测到显著的电子结构, 表明Co原子吸附于Pd (111)表面具有与Rh (111)表面上不同的原子-衬底相互作用与自旋电子输运性质. 相似文献
3.
4.
5.
6.
采用嵌入原子方法的原子间相互作用势,利用分子动力学方法计算了同质外延生长中不同层数的三维Cu(111)表面岛上表面原子扩散激活能,分析了三维表面岛的层数对表面原子交换扩散和跳跃扩散势垒的影响. 研究结果表明,二维Enrilich-Schwoebel(ES)势垒小于三维ES势垒,且三维ES势垒不随表面岛层数的增加而显著变化. 对于侧向表面为(100)的表面岛,表面原子沿〈011〉方向上的扩散行为,随表面岛层数增加而逐渐变化;在表面岛层数达到3层时,扩散路径上的势垒变化趋于稳定,表面原子扩散以下坡扩散为主. 对于侧面取向为(111)的表面岛,当表面岛层数大于3层后,开始呈现上坡扩散的可能.
关键词:
表面原子
扩散
分子动力学模拟 相似文献
7.
126Xeq+轰击Al表面产生的原子和离子光谱线 总被引:1,自引:1,他引:0
报道了高电荷态离子^126Xe^q (6≤q≤30)入射到固体Al表面产生的200~1000nm波段的发射光谱的实验结果。实验表明,在弱束流(nA量级)高电荷态的情况下,通过入射离子与固体靶的相互作用可有效地产生原子和离子的复杂组态间跃迁所形成的可见光波段的特征谱线,而且当入射离子的电荷剥离数超过一临界值后(对Al,q=26),谱线相对强度突然显著增强。根据经典过垒模型COB(The classic over-barrier model),在入射离子的动能较小(~1keV/u)的条件下.高电荷态离子与表面相互作用过程中电子的俘获或转移起着非常重要的作用,通过提高入射离子的电荷态可增强入射离子俘获电子的能力.显著增强激发粒子的光谱线的强度。 相似文献
8.
9.
10.
11.
12.
Non-contact atomic force microscopy (NCAFM) minimizes the physical interaction between the AFM tip and the surface of interest. Several recent studies have reported observation of single atom defects using this technique. The repulsive force is presumably the primary interatomic force (cf. our paper on pseudo-non-contact mode in this issue) responsible for the reported atomic resolution in these studies. The combination of these factors, minimal tip–sample deformation and repulsive force interaction, are responsible for the observation of the single atom defects. In the present study, we show that similar resolution can be achieved utilizing the same two factors but which employs scanning in a surfactant. The method decreases the tip–sample interaction by eliminating the attractive forces between the tip and sample. The surfactant solution induces an electrical double-layer (EDL) on the surface of the tip and sample. This EDL creates additional repulsion that is distributed over a large area, and hence does not contribute noticeably to the image contrast during scanning. However, it does compensate for the high pressures normally experienced by the tip in the absence of surfactant. In addition, the presence of the EDL enhances tip stability during the image scan. This method has been tested on surfaces of such minerals as mica, chlorite, and anhydrite. 相似文献
13.
It is reported that optical selection rules still apply in light emission from the scanning tunneling microscope (STM). Linear polarization of isochromat light emitted from the tunneling gap between a STM tip made of tungsten (W) and a silicon (Si) sample with a (001) clean surface strongly depends on the bias voltage between tip and sample. The results show that pi* and sigma* surface states, for example, of the Si(001) sample contribute to emission of p- and s-polarized light, respectively, in accordance with optical selection rules. 相似文献
14.
We present a very efficient and accurate method to simulate scanning tunneling microscopy images and spectra from first-principles density functional calculations. The wave functions of the tip and sample are calculated separately on the same footing and propagated far from the surface using the vacuum Green function. This allows us to express the Bardeen matrix elements in terms of convolutions and to obtain the tunneling current at all tip positions and bias voltages in a single calculation. The efficiency of the method opens the door to real time determination of both tip and surface composition and structure, by comparing experiments to simulated images for a variety of precomputed tips. Comparison with the experimental topography and spectra of the Si111-(7 x 7) surface shows a much better agreement with Si than with W tips, implying that the metallic tip is terminated by silicon. 相似文献
15.
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. 相似文献
16.
用第一性原理离散变分方法研究了难熔元素钨(W)在金 属间化合物NiAl<100>(010)刃型位错体系中的占位以及对键合性质的影响, 计算了纯位错体系和掺杂体系的能量参数(结合能、 杂质偏聚能及原子间相互作用能)、 态密度和电荷密度分布. 体系结合能和杂质偏聚能的计算结果表明: 难熔元素W优先占据Al格位. 此外,由于难熔元素W的4d轨道与近邻基体原子Ni的3d轨道和Al的3p轨道的杂化, 使得掺杂体系中难熔元素W与近邻基体原子间的相互作用能加强; 同时难熔元素W与位错芯区近邻基体原子间有较多的电荷聚集, 这表明W与近邻基体原子间形成了较强的化学键. 难熔元素W对NiAl化合物的能量及电子结构有较大的影响, 从而影响位错的运动及NiAl金属间化合物的性能.
关键词:
电子结构
位错
金属间化合物
杂质 相似文献
17.
A near contact atomic force microscope operated at low-temperature is used for vertical manipulation of selected single atoms from the Si(111)-(7 x 7) surface. The strong repulsive short-range chemical force interaction between the closest atoms of both tip apex and surface during a soft nanoindentation leads to the removal of a selected silicon atom from its equilibrium position at the surface without additional perturbation of the (7 x 7) unit cell. Deposition of a single atom on a created vacancy at the surface is achieved as well. These manipulation processes are purely mechanical, since neither bias voltage nor voltage pulse is applied between probe and sample. Differences in the mechanical response of the two nonequivalent adatoms of the Si(111)-(7 x 7) with the load applied is also detected. 相似文献
18.
The theoretical studies presented in this paper concern the influence of the atomic structure of the tip on the tunneling of electrons between the tip and the sample in STM. This problem has been discussed for the system formed by Al(001) surface and aluminium tip, where different geometries of the tip were taken into consideration. The obtained results have shown how various geometries of the tip induce considerably different STM images of the surface. 相似文献
19.
We present a theoretical study of the influence of d orbitals on the evolution of the current tunnelling between the transition
metal STM tip and the transition metal surface. This problem is considered for the system formed by Ni(001) surface and Pt
tip. We have found that the tunnelling between d orbitals of the transition metal surface and of the apex atom of the transition
metal tip may produce very sharp image of the metal surface, contrary to the tunnelling through weakly localized sp orbitals.
The high effectivity of the tunnelling through this d-d channel is limited to very small tip-substrate separation.
Presented at the VIII-th Symposium on Surface Physics, Třešt’ Castle, Czech Republic, June 28 – July 2, 1999.
This work has been supported by the University of Wrocław within the grant No. 2016/W/IFD/98. 相似文献
20.
We study the noncontact friction between an atomic force microscope tip and a metal substrate in the presence of bias voltage. The friction is due to energy losses in the sample created by the electromagnetic field from the oscillating charges induced on the tip surface by the bias voltage. We show that the friction can be enhanced by many orders of magnitude if the adsorbate layer can support acoustic vibrations. The theory predicts the magnitude and the distance dependence of friction in good agreement with recent puzzling noncontact friction experiment [B. C. Stipe, H. J. Mamin, T. D. Stowe, T. W. Kenny, and D. Rugar, Phys. Rev. Lett. 87, 096801 (2001).]. We demonstrate that even an isolated adsorbate can produce high enough friction to be measured experimentally. 相似文献