Chemical shielding properties for BN,BP, AlN,and AlP nanocones: DFT studies

The properties of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) nanocones were investigated by density functional theory (DFT) calculations. The investigated structures were optimized and chemical shielding (CS) properties including isotropic and anisotropic CS parameters were calculated for the atoms of the optimized structures. The magnitudes of CS parameters were observed to be mainly dependent on the bond lengths of considered atoms. The results indicated that the atoms could be divided into atomic layers due to the similarities of their CS properties for the atoms of each layer. The trend means that the atoms of each layer detect almost similar electronic environments. Moreover, the atoms at the apex and mouth of nanocones exhibit different properties with respect to the other atomic layers.     

Electron channeling X-ray microanalysis for partially filled skutterudite structure

Occupancy of Ce atoms on voids and coordinates of Sb atoms in a partially filled skutterudite CeFe6Ni2Sb24 were determined by the method for atomic location by channeling enhanced microanalysis (ALCHEMI), where characteristic X-ray intensities were measured and calculated at various electron incidence directions in a transmission electron microscope. The calculation was based on dynamical electron diffraction and inelastic scattering theories. The calculated intensities were significantly dependent on the occupation probability of Ce atoms on voids, the coordinates of Sb atoms and the sample thickness. Using the Levenberg-Marquardt least squares method, the occupation probability of Ce atoms and the coordinates of Sb atoms were 0.33 and 0 0.336 0.147, respectively.     

合金AgAuZn2的有序化

本工作是用X射线衍射法观察合金AgAuZn₂的有序化过程。样品首先从600℃淬炼,然后在100℃再经不同时间的熟炼处理。样品在熟炼状态,几乎全部的Zn原子都占据了它们的适宜位置,Ag和Au原子占有适宜位置的几率则较小些。随着熟炼时间的增加,Ag,Au原子作有序的排列,而不影响Zn原子的位置。在有序畴长大的初期阶段,从不同衍射线所求出的有序畴大小是不同的。但它们随着熟炼长大,最后却几乎达到同一线性大小。原子的有序化和有序畴的长大同时进行,但在有序畴达到稳定大小以前,有序度早已达到了稳定程度。     

超低频调制光缔合光谱的实验研究

通过激光冷却技术在磁光阱中俘获原子数约107,温度约200 μK,直径约400 μm的超冷铯原子,利用超冷铯原子光缔合方法制备了激发态的超冷铯分子。实验研究了光缔合光不同扫描速率对铯分子振转光谱分辨率的影响,发现光缔合光扫描速率较慢时,铯分子振转光谱分辨率较高。通过高灵敏的雪崩光电探测器探测冷原子荧光,获得了超冷铯分子第一激发态6S_1/2+6P_3/2离解限0-_g长程态高分辨振转光谱。为了实现受控拉曼光缔合制备超冷基态分子,光缔合激光频率需要锁定在原子-分子共振跃迁线,对超冷原子光缔合光谱进行了超低频波长调制,通过改变调制幅度和调制频率获得最优化的一阶微分信号,将该信号反馈回激光器,实现闭合环路稳频,满足了受控拉曼光缔合制备振转能级可控的基态分子的实验要求,该工作对研究受限空间中的超冷原子分子具有很重要的意义。     

Silicon carbide nanocones: Computational analysis of chemical shieldings for pristine and boron/nitrogen decorated models

Density functional theory (DFT) calculations were performed to investigate the electronic and structural properties of pristine and boron/nitrogen (B/N) decorated models of a representative silicon carbide nanocone (SiCNC). The atoms of apexes and tips were differently decorated by B/N atoms to make all possible decorations of the investigated SiCNC. The evaluated parameters by the optimization processes and nuclear magnetic resonance (NMR) calculations indicated that the overall and atomic scale properties of the investigated SiCNCs are significantly dependent on the ways of decorations of Si/C atoms by B/N atoms. The Si/C atoms close to the decorated regions also exhibited notable changes in comparison to the pristine model.     

Ab initio study of the fcc-WC(1 0 0) surface and its interaction with cobalt monolayers

The WC(1 0 0) surface has been studied by using ab initio methods of the density functional theory and pseudopotentials. Calculations have shown that surface and undersurface atoms move from their bulk positions. Namely, carbon atoms moved outward, while tungsten atoms moved inward. Five geometric cases for Co/WC(1 0 0) system were compared: (A) Co atoms are above C atoms; (B) Co atoms are above W atoms; (C) Co atoms are in the four-fold sites above WC pairs; (D and E) Co atoms are above the W-W-C and C-C-W three-fold sites, respectively - and the (A) case has been found to be energetically preferable. In all cases, Co layers have been found to be ferromagnetic. The densities of states for the bulk fcc-WC, the WC(1 0 0) surface, and the WC/Co system were compared.     

Patterning nonanethiol protected gold films by barium atoms

Self assembled monolayers (SAM) formed from nonanethiols on thin gold films were exposed to a beam of ground state and metastable neutral barium atoms through a nickel mask. The interaction of the Ba atoms with the nonanethiol layer, followed by an etching process, creates well defined structures on the gold film, with features below 100 nm. We compared the interaction of ground state Ba atoms and SAM molecules with respect to metastable Ba atoms, finding that by using metastable atoms the Ba dose per SAM molecule is reduced. The results indicate that nanofabrication in the nanometer range with barium atoms is feasible. PACS 07.77.Gx; 42.82.Cr; 81.16.Ta     

Spectroscopic observation of resonant electric dipole-dipole interactions between cold Rydberg atoms

Resonant electric dipole-dipole interactions between cold Rydberg atoms were observed using microwave spectroscopy. Laser-cooled 85Rb atoms in a magneto-optical trap were optically excited to 45d(5/2) Rydberg states using a pulsed laser. A microwave pulse transferred a fraction of these Rydberg atoms to the 46p(3/2) state. A second microwave pulse then drove atoms in the 45d(5/2) state to the 46d(5/2) state, and was used as a probe of interatomic interactions. The spectral width of this two-photon probe transition was found to depend on the presence of the 46p(3/2) atoms, and is due to the resonant electric dipole-dipole interaction between 45d(5/2) and 46p(3/2) Rydberg atoms.     

Site-specific long-range order in 57Fe3Al measured by Mössbauer diffractometry

Mössbauer powder diffractometry was used to study partially ordered ⁵⁷Fe₃Al. The intensities of fundamental and superlattice Bragg diffractions were measured at 89 Doppler velocities through all nuclear resonances in the sample. The measurements were analysed to provide data on the long-range order of Fe atoms having different numbers of Al neighbours. Energy spectra of the Bragg diffractions of Mössbauer radiations were calculated with both kinematic theory and dynamic theory. Comparing experimental data with calculations showed that Fe atoms having three and five Al atoms as first-nearest neighbours (1NNs) have partial sc long-range order, similar to that of Fe atoms with four Al 1NNs. The Fe atoms with two Al 1NNs had partial fcc order similar to that of Fe atoms with zero Al 1NN. No evidence was found for B32 order for any of the Fe environments.     

金刚石/硅(001)异质界面的分子动力学模拟研究

采用分子动力学方法模拟研究了未重构的金刚石/硅(001)面相接触时界面层原子的弛豫过程及所形成的异质界面的结构特征.硅碳二元系统中原子间的相互作用采用Tersoff多体经验势描述.弛豫前沿[110]与[110]方向界面碳硅原子数之比均为3∶2.界面碳硅原子总数之比为9∶4.弛豫后金刚石与硅界面处晶格匹配方式改变为[110]方向基本上以3∶2关系对准,而[110]方向大致以1∶1关系对准.相应地,界面碳硅原子总数之比接近3∶2.界面下方部分第二层硅原子在弛豫过程中向上迁移至界面是引起这种变化的原因,同时该层其他原子及其底下一到两个原子层厚度的区域在[001]方向上出现一定程度的无序化转变倾向.金刚石/硅异质界面处的硅碳原子发生强烈键合,形成平均键长为0.189nm的硅碳键.研究证实,晶格匹配主要呈现界面及其附近硅原子迎合界面碳原子排列的特点. 关键词： 金刚石 硅 异质界面 分子动力学     

倒装芯片上金属布线/凸点互连结构中原子的定向扩散

采用倒装芯片互连凸点串联回路研究了高温、高电流密度条件下倒装芯片上金属布线/凸点互连结构中原子的定向扩散现象,分析了互连结构中受电应力和化学势梯度作用的各相金属原子的扩散行为.在电迁移主导作用下,Ni(V)镀层中的Ni原子的快速扩散导致原本较为稳定的Ni(V)扩散阻挡层发生快速的界面反应,造成Al互连金属与焊料的直接接触.Al原子在电子风力作用下沿电子流方向向下迁移造成窗口附近焊料中Al原子含量逐步上升,同时,空位的反向迁移、聚集形成过饱和,导致Al互连中形成大面积空洞.焊料中的Sn,Pb原子在化学势梯度 关键词： 倒装芯片 凸点 电迁移 扩散     

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采用分子动力学模拟方法研究了样品温度对Ar+与SiC样品表面相互作用的影响。由模拟结果可知,SiC样品中Si原子的溅射产额随着温度的升高而增加,而温度对C原子的溅射产额影响不大。在相同温度下,Si原子的溅射产额要高于C原子的溅射产额。溅射出来的Si原子和C原子主要来源于样品的表层区域,样品中的Si和C原子密度、键密度及它们的成键方式也发生了较大的变化。初始样品中Si和C原子的密度是均匀的,而被轰击过后的样品表面Si原子的密度要高于C原子,而样品中部C原子的密度要高于Si原子。初始样品都是Si-C键,成键方式为Si-Csp3;被轰击过后又有Si-Si和C-C键,成键方式也发生了变化,还有Si-Csp1和Si-Csp2。     

Electronic transport properties of graphene/Al2O3 (0001) interface

The electronic structure and transport properties of a single layer of graphene (Gr) on α-Al₂O₃ surface are studied using the density functional theory (DFT). We present three models that take into account the atom at the termination of the alumina surface: a) Al atoms, with the center of the Gr hexagon directly over an Al atom; b) Al atoms, with a carbon directly positioned above an Al atom; c) oxygen atoms. Two processes of geometric optimization were used: (i) All the atoms of the supercell were allowed to move in accordance with the BFGS quasi-Newton algorithm; (ii) The atoms of the three topmost layers of the α-Al₂O₃ (0001) slab, including the C atoms, were allowed to move, whereas the atoms of the remaining layers were frozen in their respective atomic bulk positions. The first two models preserve qualitatively the electronic structure of the pristine Gr using the geometric optimization process (i) whereas, in the third model this structure was lost due to a significant charge transfer between the carbon and oxygen atoms irrespective of the optimization procedure. However, models (a) and (b) with the optimization (ii) reveal a p-type semiconducting behavior.     

H processing of copper surfaces

Changes in the crystallographic structure of polycrystalline copper surface due to the atomic hydrogen treatment are described. Samples of polycrystalline OFHC copper plates were exposed to a flux of thermal hydrogen atoms with the density between 1×10²¹ atoms/m²s and 1×10²³ atoms/m²s. Hydrogen atoms partially accommodate and recombine in the potential well on the surface. During these processes copper atoms on the surface displace, which leads to a recrystallization of the samples. The effects were investigated by a scanning electron microscope (SEM).     

氢的强化刻蚀对金刚石薄膜品质的影响与sp2杂化碳原子的存在形态

用化学气相沉积方法制备了金刚石薄膜.在制备过程中，通过间歇式关闭甲烷气体，强化了氢对sp2杂化碳原子的刻蚀.用拉曼光谱和金相显微镜对薄膜进行了分析表征.结果表明，氢对sp2杂化碳原子的强化刻蚀并未影响金刚石薄膜的品质和微观结构.这一结论说明，在金刚石薄膜中，sp2杂化碳原子主要存在于金刚石晶粒表面和晶界碳原子之间,而不是以石墨或无定形碳颗粒为主要存在方式. 关键词： 化学气相沉积 金刚石薄膜 拉曼光谱 强化刻蚀     

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利用分子动力学方法研究了H原子与C/Be样品的相互作用过程,当H原子轰击C/Be样品时,发现有一些H原子渗入样品中并且滞留在样品中,H原子的滞留率随H原子的初始入射能量的升高呈线性增长,有些沉积在样品中H原子与C原子相互作用形成H-C键。溅射产物以H原子和H2分子为主。H和H2的产额率随初始入射能量的变化趋势相反,分析了不同机制下产物H和H2的产额率随初始入射能量的关系,且通过分析H原子的入射能量和样品的原子密度的关系来研究轰击后的样品,发现样品中原子分布变化很小,同时分析了化合物中的化学键分布变化较小,只是其化学键的分布峰向样品表面移动。     

Impurity atoms in small metallic particles

The effect of self-purification has been discovered in small metallic particles containing impurity atoms. Due to small dimension of the particles impurities were shown to get out of the particles and to reach its surface in relatively short times. The phenomenon has been studied for small particles of Li containing Na atoms as impurities and for NiCu alloy particles. The distribution of atoms in lithium particles was studied by the ESR method and the information about the distribution of Ni atoms within CuNi alloy particles was obtained by comparing the structure date with magnetic properties.     

SAPO-34分子筛晶化过程的MAS NMR研究

用MAS NMR方法研究了SAPO-34分子筛的晶化过程.发现硅进入骨架有两种方式,在晶核形成过程中,硅直接参与反应,与磷和铝同时进入骨架;在晶化过程的后期,部分硅原子取代了骨架中的磷原子或磷铝原子对进入骨架,从而形成了SAPO-34分子筛的多种硅铝结构.     

Molecular dynamics study of the sputtering of Al cluster by Ar and Kr atoms

The numerical studies of the dynamics of the crystaline lattice formed by atoms requires the detailed knowledge of the forces between these atoms. In our contribution we concentrate on molecular dynamics study of sputtering of Al cluster in the form of the cube (i.e. eight Al atoms). The sputtering is due to impact of Ar and Kr atoms of energy 550 eV. We compare the use of the potential between atoms either of Molière type or the embedded atom potential which has been proposed recently. For the choice of both potential the spectra of sputtered particles were calulated and the comparison was made.     

原子与热库相互作用系统中的三体纠缠特性

利用Ket-Bra纠缠态方法,求解了原子与热库相互作用系统中的密度矩阵主方程,得到了密度矩阵的演化表达式.考虑三个二能级原子独立与热库相互作用的情况,利用负本征值度量三体纠缠,研究了系统中原子间的三体纠缠特性.采用数值计算方法,讨论了热库平均光子数和原子自发辐射率对原子间三体纠缠特性的影响.研究结果表明:随原子自发辐射率和热库平均光子数的增大,原子间的三体纠缠衰减加快.