Effects of the azimuthal-angle focusing of atoms ejected from the (001) Ni and (001) Au faces

The features of the azimuthal-angle focusing of atoms sputtered from the surfaces of the Ni (001) and Au (001) faces are studied by molecular dynamics using computer simulation. The degree of anisotropy of the azimuthal-angle distribution for atoms sputtered from the (001) Au surface is found to be higher than for atoms sputtered from the (001) Ni face. It is shown that two maxima are observed at comparatively small polar observation angles in the azimuthal-angle distribution in the directions in which Wehner spots are formed, i.e., to the left and to the right of the center of the lens formed by two neighbors closest to the ejected atom. The maxima are shifted from the center with a decrease in the polar observation angle. This feature occurs due to the rainbow scattering effect. The contribution of atoms overfocused with respect to the lens center is studied. All overfocused atoms are found to be strongly blocked. When atoms are ejected from the (001) Au face, the interaction cross section strongly increases due to an increase in the atomic number, and the effects of blocking and focusing appear to be more pronounced.     

Specific features of the angular and energy distributions of overfocused sputtered atoms ejected from the (001) Ni face

Peculiarities of the overfocusing of atoms sputtered from the surface of (001) Ni face are studied with the use of molecular dynamics computer simulations. The multivaluedness of the signal of overfocused atoms with respect to initial azimuthalal angle of ejection φ₀ is discovered and found to be associated with different mechanisms of atom scattering. The overfocused atoms form a separate maximum and can be separated from the focused and “proper” atoms in experiments with angle and energy resolution.     

Effects of Focusing for Atoms Sputtered from a Ni (001) Face with Angle and Energy Resolution

The focusing and overfocusing of atoms sputtered from Ni (001) face are studied with the use of molecular dynamics computer simulations. When a crystal transitions from the paramagnetic to the ferromagnetic state, there is a reduction in the number of focused and overfocused sputtered atoms. The evolution of distributions of sputtered atoms with the simultaneous energy and polar angle resolution due to changes in the azimuthal angle and binding energy of atoms at a surface is studied.     

Focusing of atoms sputtered from the (001) Ni surface for the Gaussian distribution of ejected atoms

Angular distributions of atoms sputtered from the (001) Ni surface for the Gaussian initial angular distributions of ejected atoms have been studied by the molecular dynamics method using computer simulation. Focusing of ejected atoms has been observed for the relatively wide initial distributions for the emission stage, while the polar angular defocusing has been observed for the narrow distributions. The shift character for the maximum of the polar angular distribution of sputtered atoms being the energy differential has been found to change from monotonous to nonmonotonous with an increase in the initial width of the distribution.     

The dimer sputtering mechanism of Cu(001) at low bombarding energy

The emission of dimers during bombardment of a Cu(001) surface by Cu atoms of 300 and 1000eV energy is studied. A molecular dynamics simulation method based on many-body potentials is employed. At 300eV bombarding energy, around 81% of the sputtered dimers originate from second-nearest neighbor sites. 58% of these are ejected in a collision sequence correlated by the projectile. These dimers lead to a second maximum in the kinetic energy distribution of emitted dimers at around 8eV, besides a maximum at 4eV. Only the latter is found at 1000eV bombarding energy. As in this case mostly next-neighbor surface atoms are sputtered, the specific emission mechanism found at 300eV is irrelevant. Finally, we show that the direction of the angular momentum of sputtered dimers is correlated with the original surface site of the dimers.     

Pt(111)表面低能溅射现象的分子动力学模拟

利用嵌入原子方法的原子间相互作用势，通过分子动力学模拟，详细研究了贵金属原子在Pt (111)表面的低能溅射现象.模拟结果显示：对于垂直入射情况，入射原子的质量对Pt (11 1)表面的溅射阈值影响不大.当入射原子的能量小于溅射阈值时，入射原子基本以沉积为主 ；当入射原子的能量大于溅射阈值时，溅射产额随入射原子能量的增加而线性增大；当入射 原子能量达到200 eV时，各种入射原子的溅射产额都达到或接近1，此时入射原子主要起溅 射作用.溅射原子发射的角分布概率和溅射花样与高能溅射相类似.研究表明：与基于二体碰 撞近似的线性级联溅射理论不同，当入射原子能量大于溅射阈值时，低能入射原子的溅射产 额正比于入射原子的约化能量和入射原子与基体原子的质量比.通过对低能入射原子的钉扎 能力分析，提出了支配低能溅射的入射原子反射物理机理. 关键词： 分子动力学模拟、低能溅射     

Low energy ion impact phenomena on single crystal surfaces

The dynamics of a solid bombarded by a 600 eV Ar⁺ ion have been studied classically by computer simulation. The model uses a crystallite of about 250 atoms described by pair potentials derived from elastic constants and which reproduce the surface binding energy of the solid. The relative calculated yield of secondary atom emission from the three low index faces of Cu follow the previously determined experimental order (111) > (100) > (110). We find major differences in the sputtering mechanisms for these faces. On (110), the impacted atom is ejected most frequently, while on (111) and (100) it almost never leaves the solid. We report the energy distribution of the sputtered particles for each face. The simulation successfully predicts the shape of the curve including the low energy maximum which is observed experimentally near 2 eV. In addition our model shows that many low energy atoms attempt to leave the crystal but are subsequently trapped to the solid at large distances from their original sites. This mechanism of radiation enhanced diffusion inevitably occurs in conjunction with sputtering or any other heavy secondary particle emission or scattering process.     

Dynamical Analysis of Sputtering at Threshold Energy Range： Modelling of Ar＋Ni（100） Collision System

The sputtering process of Ar＋Ni（100） collision systems is investigated by means of constant energy molecular dynamics simulations. The Ni（100） slab is mimicked by an embedded-atom potential, and the interaction between the projectile and the surface is modelled by using the reparametrized ZBL potential. Ni atom emission from the lattice is analysed over the range of 20-50 eV collision energy. Sputtering yield, angular and energy distributions of the scattered Ar and of the sputtered Ni atoms are calculated, and compared to the available theoretical and experimental data.     

Point-defect properties of,and sputtering events in,the {001} surfaces of Ni3Al. II. Sputtering events at and near surfaces

Atomic recoil events at and near {001} surfaces of Ni₃Al due to elastic collisions between electrons and atoms have been simulated by molecular dynamics to obtain the sputtering threshold energy as a function of atomic species, recoil direction and atomic layer of the primary recoil atom. The minimum sputtering energy occurs for adatoms and is 3.5 and 4.5?eV for Al and Ni adatoms on the Ni–Al surface (denoted ‘M’), respectively, and 4.5?eV for both species on the pure Ni surface (denoted ‘N’). For atoms within the surface plane, the minimum sputtering energy is 6.0?eV for Al and Ni atoms in the M plane and for Ni atoms in the N surface. The sputtering threshold energy increases with increasing angle, θ, between the recoil direction and surface normal, and is almost independent of azimuthal angle, ?, if θ<60°; it varies strongly with ? when θ>60°, with a maximum at ??=?45° due to ?{110}? close-packed atomic chains in the surface. The sputtering threshold energy increases significantly for subsurface recoils, except for those that generate efficient energy transfer to a surface atom by a replacement collision sequence. The implications of the results for the prediction of the mass loss due to sputtering during microanalysis in a FEG STEM are discussed.     

Ni原子倾斜轰击Pt(111)表面低能溅射现象的分子动力学模拟

采用嵌入原子方法的原子间相互作用势,通过分子动力学模拟详细研究了以不同角度入射的低能Ni原子与Pt (111)基体表面相互作用过程中的低能溅射行为.结果表明:随着入射角度从0°增加到80°,溅射产额Y_s和入射原子钉扎系数S的变化均可以根据入射角θ近似地分为以下三个区域:当θ ≤ 20°时,Y_s和S几乎保持不变,其值与垂直入射时接近,溅射原子的发射角分布和能量分布也与垂直入射时的情 关键词： 分子动力学模拟 入射角 低能溅射     

Ni(111)表面C原子吸附的密度泛函研究

基于密度泛函理论的第一性原理计算,对过渡金属Ni晶体与Ni (111)表面的结构和电子性质进行了研究, 并探讨了单个C原子在过渡金属Ni (111)表面的吸附以及两个C原子在Ni(111)表面的共吸附. 能带和态密度计算表明, Ni晶体及Ni (111)表面在费米面处均存在显著的电子自旋极化. 通过比较Ni (111)表面各位点的吸附能,发现单个C原子在该表面最稳定的吸附位置为第二层Ni原子上方所在的六角密排洞位, 吸附的第二个C原子与它形成碳二聚物时最稳定吸附位为第三层Ni原子上方所在的面心立方洞位. 电荷分析表明,共吸附时从每个C原子上各有1.566e电荷转移至相邻的Ni原子, 与单个C原子吸附时C与Ni原子间的电荷转移量(1.68e)相当. 计算发现两个C原子共吸附时在六角密排洞位和面心立方洞位的磁矩分别为0.059μ_B和 0.060μ_B,其值略大于单个C原子吸附时所具有的磁矩(0.017μ_B).     

NH3在Ni/Pt(111)和Ni/WC(001)表面上分解的第一性原理研究

采用密度泛函理论和slab模型,研究NH₃在Ni单原子层覆盖的Pt（111）和WC（001）表面上的物理与化学行为,计算了Ni单原子覆盖表面的电子结构以及NH₃的吸附与分解.表面覆盖的单原子层中,Ni原子的性质与Ni（111）面上的Ni原子明显不同.与Ni（111）相比,Ni/Pt（111）和Ni/WC（001）表面上Ni原子dz²轨道上的电子更多地转移到了其它位置,该轨道上电荷密度降低有利于NH₃吸附.在Ni/Pt（111）和Ni/WC（001）面上NH₃吸附能均大于Ni（111）,NH₃分子第一个N-H键断裂的活化能则明显比Ni（111）面上低,有利于NH₃的分解,吸附能增大使NH₃在Ni/Pt（111）和Ni/WC（001）面上更倾向于分解,而不是脱附.N₂分子的生成是NH₃分解的速控步骤,该反应能垒较高,说明N₂分子只有在较高温度下才能生成.WC与Pt性质相似,但Ni/Pt（111）和Ni/WC（001）的电子结构还是有差异的,与Ni（111）表面相比,NH₃在Ni/Pt（111）表面上分解速控步骤的能垒降低,而在Ni/WC（001）上却升高.要获得活性好且便宜的催化剂,需要对Ni/WC（001）表面做进一步改进,降低N₂分子生成步骤的活化能.     

Electron ejection by helium metastable atoms incident on the clean and chalcogen covered Ni(100) surface

An intense, essentially photon free, helium metastable beam has been used to cause electron ejection from the clean, oxygen and sulphur covered Ni(100) surface, in a system equiped with an AES facility to monitor surface cleanness. The ejected electron energy distribution obtained for the clean Ni(100) surface is narrow and peaked at ～2 eV, unlike the distribution obtained from INS studies, and consequently indicates different de-excitation mechanisms for incident ions and excited atoms. The ejected electron distribution from the adsorbate covered surface is also narrow, but peaked at ～1 eV with structure which is essentially independent of the nature of the adsorbate. The yield of ejected electrons is found to increase linearly with coverage of both oxygen and sulphur, in contrast to the results obtained from INS. These data indicate that Auger neutralization does not occur at the surface; the possibility of Auger de-excitation is considered.     

Interaction of low-energy Cu2 dimers with copper clusters on the graphite surface

The sputtering of clusters consisting of 13, 27, and 75 copper atoms from the (0001) graphite surface under bombardment by Cu₂ dimers with energies of 100, 200, and 400 eV has been simulated using the molecular dynamics method. A comparative analysis of the distributions of backscattered particles and their energies over polar angles and the energy distributions of sputtered atoms has been performed. The factors responsible for the large sputtering yield from surface clusters under their bombardment with dimers as compared to copper and xenon monomers have been discussed. It has been demonstrated that, in the case of bombardment with dimers, the substantial role in the sputtering of surface clusters is played by the overlap of collision cascades initiated by each atom of the incident dimer. The differences in the sputtering under cluster and atom bombardments are especially pronounced in the case of large surface clusters.     

computer simulations of ion scattering spectra for 2.4 keV Ne+ incident on Ni(001)

Monte-Carlo computer simulations of Buck's Time-of-Flight Ion Scattering Spectroscopy data collected for 2.4 keV Ne⁺ incident on a Ni (001) surface were used to examine the importance of various input parameters in the computational model. The binary collision approximation was found to yield satisfactory results for this particular projectile, energy, and target. The calculated energy spectra were quite sensitive to the screening length of the Molière potential used for calculating the binary collision interactions and to the magnitude of the mean square vibrational amplitudes chosen for the Ni atoms in the lattice. The agreement between the calculated and experimental spectra was good, but the calculations probably could have been improved a little further by fine tuning the parameters in the simulation. The simulations showed that the ISS spectra for 2.4 keV Ne⁺ ion beam incidence directions along the [110] azimuth of Ni(001) were dominated by multiple scattering events and that the second layer of the surface contributed most to the backscattering because of the focusing effect of the first layer atoms.     

替位杂质对低能Pt原子与Pt(111)表面相互作用影响的分子动力学模拟

采用嵌入原子方法的原子间相互作用势，通过分子动力学方法模拟了低能Pt原子与Cu，Ag，Au，Ni，Pd替位掺杂Pt(111)表面的相互作用过程，系统研究了替位原子对表面吸附原子产额、溅射产额和空位缺陷产额的影响规律，分析了低能沉积过程中沉积原子与基体表面的相互作用机理以及替位原子的作用及其影响规律.研究结果显示：替位原子的存在不仅影响着沉积能量较低时的表面吸附原子的产额与空间分布，而且对沉积能量较高时的低能表面溅射过程和基体表面空位的形成产生重要影响.替位原子导致的表面吸附原子产额、表面原子溅射以及空位形 关键词： 分子动力学 低能粒子 替位掺杂 表面原子产额 溅射 空位     

MoSi_2(001)表面的氧吸附行为

运用第一原理密度泛函理论方法,首先计算了MoSi_2各清洁表面的表面能,(001)Si-|-Si断面具有较低的表面能,是MoSi_2最可能的解理面;通过生成能及键布居分析研究了单氧原子、双氧原子及氧分子在(001)Si-|-Si断面的吸附行为,发现单氧原子在空位处吸附最稳定,此时O极易与Si结合,得到的Si-O-Si键长及键角与SiO_2的非常接近,表明低浓度下O极易与表面的Si结合生成SiO_2;双氧原子发生空位+顶位吸附时O原子除与Si有强作用外,可与Mo有一定相互作用;氧分子以平行的方式接近空位最有利于吸附,此时氧分子最易分解为氧原子,发生氧原子在空位的吸附.     

Energieverteilungen bei der Festkörperzerstäubung durch Ionenbeschuß

The energy distributions of the neutral particles sputtered from polycrystalline targets of Al, Ti, Ni, Cu and Ag by normally incident Ar⁺-ions in the 1 keV region have been determined for ejection energies below 20 eV in a direction close to the normal to the target surface. The experimental method employed is strongly connected to the characteristic properties of a low pressure electrodeless hf plasma used as an effective ion source as well as an ionizing medium for the ejected target atoms. The resulting curves always show a maximum at most probable ejection energies between 1 and 5 eV, being approximately half of the surface binding energy. These curves are converted to the corresponding energy distributions for the recoil atoms within the target by an energy dependent factor. It is found that the energy distribution within the bombarded solid decreases monotonically with the inverse square of the energy of the recoils.     

Low-energy sputtering events at free surfaces near anti-phase and grain boundaries in Ni3Al

Atomic recoil events on free surfaces orthogonal to two different anti-phase boundaries (APBs) and two grain boundaries (GBs) in Ni₃Al are simulated using molecular dynamics methods. The threshold energy for sputtering, E _sp, and adatom creation, E _ad, are determined as a function of recoil direction. The study is relevant to FEG STEM (a scanning transmission electron microscope fitted with a field emission gun) experiments on preferential Al sputtering and/or enhancement of the Ni–Al ratio near boundaries. Surfaces intersected by {110} and {111} APBs have minimum E _sp of 6.5?eV for an Al atom on the Ni–Al mixed (M) surface, which is close to the value of 6.0?eV for a perfect M surface. High values of E _sp of an Al atom generally occur at a large angle to the surface normal and depend strongly on the detailed atomic configuration of the surface. The mean E _sp, averaged over all recoil directions, reveals that APBs have a small effect on the threshold sputtering. However, the results for E _ad imply that an electron beam could create more Al adatoms on surfaces intersected by APBs than on those without. The equilibrium, minimum energy structures for a (001) surface intersected by either Σ5[001](210) or Σ25[001](340) symmetric tilt grain boundaries are computed. E _sp for surface Al atoms near these GBs increases monotonically with increasing recoil angle to the surface normal, with a minimum value, which is only about 1?eV different from that obtained for a perfect surface. Temperature up to 300?K has no effect on this result. It is concluded that the experimental observations of preferential sputtering are due to effects beyond those for E _sp studied here. Possible reasons for this are discussed.     

Boundaries between square-shaped,nitrogen-adsorbed islands on Cu(001): Two relief mechanisms of the stress induced by atomic adsorbates

We have performed a scanning tunneling microscopy study on a grid-like mesoscopic pattern formed by nitrogen adsorption on a Cu(001) surface. Two types of boundaries are present between square-shaped N-adsorbed islands: a fine straight line of monoatomic width (“monoatomic line”) and a bare Cu(001) belt of several atoms wide (“multiatomic belt”). The boundary type depends on whether c(2 × 2) protrusions in neighboring islands are aligned in-phase or out-of-phase across the boundary. Considering that an adsorbed N atom prefers to be coordinated by four Cu atoms on a plane and that the topmost Cu layer is expanded by 2–3% by N adsorption, we propose the missing-Cu-atom model for a monoatomic line where a single Cu row is ejected by a compressive stress exerted from neighboring N-islands. The reconstruction maintains the planar 4-fold coordination of Cu atoms to an N atom in the case of in-phase alignment, and relieves the N-induced compressive stress very efficiently. Whereas, the Cu row ejection would destroy the stable local structure in the out-of-phase case. The N-induced compressive stress is relieved in the other mechanism where it is compensated with a tensile stress in a bare Cu(001) region. The region is imaged as a multiatomic belt. The above models for a monoatomic line and a multiatomic belt explain well various features observed in the grid pattern. Moreover, the missing-Cu-atom model rationalizes the attractive interaction between N-islands which was difficult to understand in a traditional, elasticity-based view on the self-organization.