X-ray photoelectron spectroscopy study of NiSi formation on shallow junctions

The influence of boron (B)/arsenic (As) on X-ray photoelectron spectroscopy (XPS) study of NiSi formation on shallow junctions is investigated in this paper. The Ni-silicide film was formed after 30 s soak anneal at 450 °C on ultra shallow p+/n or n+/p junctions. The atomic ratio of Ni/Si profile in depth was probed by XPS and the results show that a uniform NiSi layer forms on B-doped p+/n junction while a non-uniform, Ni-rich silicide layer forms on As-doped n+/p junction. It does not agree with the results of other independent phase identification methods such as X-ray diffraction, Rutherford backscattering spectroscopy, and Raman scattering spectroscopy, which all demonstrate the formation of NiSi on both n+/p and p+/n junctions. Comparing the raw binding energy spectra of Ni and Si for each silicide film, the similar spectra for Ni signals are revealed. But the Si signals with an obviously smaller intensity is found to be responsible for the apparent Ni rich silicide formation on As-doped n+/p junction. It indicates that As atoms in the silicide film can affect the sputtering yield of Ni and Si, while no noticeable effect is observed for B atoms. More As atoms than B atoms segregation into the silicide layer is indeed verified by secondary ion mass spectroscopy. And micro-Raman scattering spectroscopy further confirms that the degree of crystallinity for NiSi on n+/p junction is inferior to that on p+/n junction.     

Silicon monoxide clusters: the favorable precursors for forming silicon nanostructures

Using density-functional calculations, we show that the energetically favorable configurations of silicon monoxide clusters (SiO)n for n> or =5 facilitate the nucleation and growth of silicon nanostructures as the clusters contain sp3 silicon cores surrounded by silicon oxide sheaths. The frontier orbitals of (SiO)n clusters are localized to a significant degree on the silicon atoms on the surface, providing high reactivity for further stacking with other clusters. The oxygen atoms in the formed larger clusters prefer to migrate from the centers to the exterior surfaces, leading to the growth of sp3 silicon cores.     

Calculations of low-energy electron diffraction intensities from the polar faces of ZnO

If it is assumed that surface compounds obtained by gas adsorption on metal single crystals faces, are formed by adsorption of atoms on the “sites” of an undisturbed substrate, or of a slightly disturbed substrate, one is lead also to assume that the structures of surface compounds have high symmetries. For well-defined coincidence mesh between the surface compound and the substrate, by applying the 2D space groups (with or without a colored character), information can be obtained concerning the distribution of the adsorbed atoms, or the reconstruction of the substrate. In order to be able to go as far as a complete model, it is necessary to know the concentration of the adsorbed atoms accurately. The hypothesis of a high symmetry has been applied to simple surface compounds: the models of the structures which have been obtained are compared with previously proposed models.     

通过Raman相互作用隐形传送未知多原子纠缠态

基于多粒子纠缠态在证明量子非定域性和量子信息处理方面的重要应用,提出一种方案隐形传送未知原子纠缠态.方案基于Λ型三能级原子与单模腔场的简并Raman相互作用.首先让n个原子相继通过一个相干腔场来制备量子通道.然后发送者让携带未知纠缠态的另n个原子相继通过相干腔场并通过对原子与腔场的探测作联合测量.当｜α｜1时,可以用探测正交态的方法探测腔场.最后接收者根据由经典通道得到的联合测量结果重构初始态.方案的特点是用一个相干态与多个原子的纠缠态作为量子通道,简单易行.该方案有望在证明量子非定域性和量子信息过程中有重要的应用价值.     

(KN3)n(n=1~5)团簇结构与性质的密度泛函理论研究

利用密度泛函理论B3LYP方法, 在6-311G*基组水平上对(KN3)n(n=1~5)团簇各种可能的结构进行了几何结构优化, 预测了各团簇的最稳定结构. 并对最稳定结构的振动特性、成键特性、电荷分布和稳定性性质进行了分析研究. 结果表明, 叠氮化合物中叠氮基以直线型存在, KN3团簇最稳定结构为直线型, (KN3)n(n=2~3)团簇最稳定结构为环形结构, (KN3)n(n=4~5)团簇最稳定结构是由(KN3)2团簇最稳定结构形成的平面和空间结构. N-N 键键长在0.1156~0.1196 nm之间, N-K键键长在0.2357~0.2927 nm之间; 叠氮基中间的N原子显示正电性, 两端的N原子显示负电性, 且与K原子直接作用的N原子负电性更强, 金属K原子与N原子之间形成离子键. (KN3)n(n=1~5)团簇最稳定结构的IR光谱最强振动峰均位于2180~2230 cm-1, 振动模式为叠氮基中N-N键的反对称伸缩振动. 稳定性分析显示, (KN3)3团簇具有相对较高的动力学稳定性.     

(KN3)n(n=1~5)团簇结构与性质的密度泛函理论研究

利用密度泛函理论B3LYP方法, 在6-311G*基组水平上对(KN3)n(n=1~5)团簇各种可能的结构进行了几何结构优化, 预测了各团簇的最稳定结构. 并对最稳定结构的振动特性、成键特性、电荷分布和稳定性性质进行了分析研究. 结果表明, 叠氮化合物中叠氮基以直线型存在, KN3团簇最稳定结构为直线型, (KN3)n(n=2~3)团簇最稳定结构为环形结构, (KN3)n(n=4~5)团簇最稳定结构是由(KN3)2团簇最稳定结构形成的平面和空间结构. N-N 键键长在0.1156~0.1196 nm之间, N-K键键长在0.2357~0.2927 nm之间; 叠氮基中间的N原子显示正电性, 两端的N原子显示负电性, 且与K原子直接作用的N原子负电性更强, 金属K原子与N原子之间形成离子键. (KN3)n(n=1~5)团簇最稳定结构的IR光谱最强振动峰均位于2180~2230 cm-1, 振动模式为叠氮基中N-N键的反对称伸缩振动. 稳定性分析显示, (KN3)3团簇具有相对较高的动力学稳定性.     

氦原子(n1sn2p)组态精细结构的解析计算

以双电子原子精细结构哈密顿的球张量形式和二价原子的非相对论性能级结构理论为基础,借助不可约张量理论,导出了氦原子(n1sn2p)组态精细结构能级的解析表达式,在这一过程中,完成了所有的角向积分和自旋求和计算,其结果用若干个径向矩阵元形式来表示.     

Ab initio study of neutral (TiO2)n clusters and their interactions with water and transition metal atoms

We have systematically investigated the growth behavior and stability of small stoichiometric (TiO(2))(n) (n = 1-10) clusters as well as their structural, electronic and magnetic properties by using the first-principles plane wave pseudopotential method within density functional theory. In order to find out the ground state geometries, a large number of initial cluster structures for each n has been searched via total energy calculations. Generally, the ground state structures for the case of n = 1-9 clusters have at least one monovalent O atom, which only binds to a single Ti atom. However, the most stable structure of the n = 10 cluster does not have any monovalent O atom. On the other hand, Ti atoms are at least fourfold coordinated for the ground state structures for n ≥ 4 clusters. Our calculations have revealed that clusters prefer to form three-dimensional structures. Furthermore, all these stoichiometric clusters have nonmagnetic ground state. The formation energy and the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap for the most stable structure of (TiO(2))(n) clusters for each n have also been calculated. The formation energy and hence the stability increases as the cluster size grows. In addition, the interactions between the ground state structure of the (TiO(2))(n) cluster and a single water molecule have been studied. The binding energy (E(b)) of the H(2)O molecule exhibits an oscillatory behavior with the size of the clusters. A single water molecule preferably binds to the cluster Ti atom through its oxygen atom, resulting an average binding energy of 1.1 eV. We have also reported the interaction of the selected clusters (n = 3, 4, 10) with multiple water molecules. We have found that additional water molecules lead to a decrease in the binding energy of these molecules to the (TiO(2))(n) clusters. Finally, the adsorption of transition metal (TM) atoms (V, Co and Pt) on the n = 10 cluster has been investigated for possible functionalization. All these elements interact strongly with this cluster, and a permanent magnetic moment is induced upon adsorption of Co and V atoms. We have observed gap localized TM states leading to significant HOMO-LUMO gap narrowing, which is essential to achieve visible light response for the efficient use of TiO(2) based materials. In this way, electronic and optical as well as magnetic properties of TiO(2) materials can be modulated by using the appropriate adsorbate atoms.     

Recent experiments involving highly excited atoms

Very large and fragile atoms may be produced by exciting normal atoms with light or by collisions with other atomic particles. Atoms as large as 10^?6 m are now routinely produced in the laboratory and their properties studied. In this review some of the simpler experimental methods available for the production and detection of such atoms are described including tunable dye laser-excitation and field ionization. A few recent experiments which illustrate the collision properties and the effects of electric and magnetic fields are also described. The relevance of highly excited atoms in other areas of research including radioastronomy and isotope separation are discussed.     

Addressing individual atoms in optical lattices with standing-wave driving fields

A scheme for addressing individual atoms in one- or two-dimensional optical lattices loaded with one atom per site is proposed. The scheme is based on position-dependent atomic population transfer induced by several standing-wave driving fields. This allows various operations important in quantum-information processing, such as manipulation and measurement of any single-atom, two-qubit operations between any pair of adjacent atoms, and patterned loading of the lattice with one atom per every nth site for arbitrary n. The proposed scheme is robust against considerable imperfections and actually within reach of current technology.     

三价原子的非相对论能级结构理论

本文以原子结构的拉卡方法为基础,从三价原子的拉卡基出发,反复利用三个角动量耦合的基本关系以及3j、6j、9j符号的性质,具体推导了(n1 l1)(n2 l2)(n3l3)和(n1 l1)2(n3l3)组态下三价原子非相对论哈密顿矩阵元的计算式,除径向部分用Slater-Condon径向积分表示以外,完成了所有的角向积分与自旋求和;简要举例说明了如何利用该矩阵元计算式推导三价原子非相对论谱项能量表达式以及利用变分原理确定其中的Slater-Condon径向积分,从而求出具体的谱项能量数值.可以说,本文已建立起三价原子非相对论性能级结构的一般理论.     

Cooling by spontaneous decay of highly excited antihydrogen atoms in magnetic traps

An efficient cooling mechanism of magnetically trapped, highly excited antihydrogen (H) atoms is presented. This cooling, in addition to the expected evaporative cooling, results in trapping of a large number of H atoms in the ground state. It is found that the final fraction of trapped atoms is insensitive to the initial distribution of H magnetic quantum numbers. Expressions are derived for the cooling efficiency, demonstrating that magnetic quadrupole (cusp) traps provide stronger cooling than higher order magnetic multipoles. The final temperature of H confined in a cusp trap is shown to depend as approximately 2.2T(n0)n(0)(-2/3) on the initial Rydberg level n0 and temperature T(n0).     

Suppression of excitation and spectral broadening induced by interactions in a cold gas of Rydberg atoms

We report on the observation of ultralong range interactions in a gas of cold rubidium Rydberg atoms. The van der Waals interaction between a pair of Rydberg atoms separated as far as 100,000 Bohr radii features two important effects: spectral broadening of the resonance lines and suppression of excitation with increasing density. The density dependence of these effects is investigated in detail for the S- and P-Rydberg states with principal quantum numbers n approximately 60 and n approximately 80 excited by narrow-band continuous-wave laser light. The density-dependent suppression of excitation can be interpreted as the onset of an interaction-induced local blockade.     

Nonclassical behavior of an intense cavity field revealed by quantum discord

We investigate the quantum-to-classical crossover of a dissipative cavity field by measuring the correlations between two noninteracting atoms coupled to the cavity mode. First, we note that there is a time window in which the mode shows a classical behavior, which depends on the cavity decay rate, the atom-field coupling strength, and the number of atoms. Then, considering the steady state of two atoms inside the cavity, we note that the entanglement between the atoms disappears while the mean number of photons of the cavity field (n) rises. However, the quantum discord reaches an asymptotic nonzero value even in the limit of n→∞, whether n is increased coherently or incoherently. Therefore, the cavity mode always preserves some quantum characteristics in the macroscopic limit, which is revealed by the quantum discord.     

Effects of Purity on Dynamics of Multipartite Entanglement

We study the effects of purity on entanglement dynamics of a multipartite system in cavity QED. Three two-level atoms A, B and C are initially prepared in an entangled state and locally coupled with independent cavities a, b and c, respectively. We consider the effects of purity of atomic initial state on the entanglement evolution of both the systems of atoms and cavities. It is found that depending on the purity of atomic initial state, the entanglement of atoms （cavities） may or may not exhibit the sudden death （birth） phenomenon.     

Ab initio thermodynamic characteristics of the formation of oxygen vacancies,and boron,carbon, and nitrogen impurity centers in anatase

Using the ab initio projector augmented wave (PAW) method, calculations are performed for the electronic energy-band structure of titanium dioxide having the structure of anatase doped with boron, nitrogen, and carbon. Thermodynamic characteristics are determined for the formation of impurity centers, such as the preference energy for the interstitial position, the energy of impurity oxidation, and the energy of oxygen vacancy formation. It is shown that under the conditions of thermodynamic equilibrium the interstitial position of boron atoms is stable, whereas carbon atoms, depending on the oxygen pressure, can occupy both interstitial positions and substitutional positions of oxygen atoms, and nitrogen atoms replace oxygen atoms. It is shown that the presence of oxygen vacancies promotes the thermodynamic stability of carbon and nitrogen atoms. The obtained densities of electronic states correspond to ESR spectroscopy data, which indicates the presence of spin-polarized electrons in the states of the oxygen vacancy.     

过渡金属原子掺杂的锯齿型磷烯纳米带的磁电子学特性

利用基于密度泛函理论的第一性原理方法,研究了掺杂铁、钴和镍原子的锯齿型磷烯纳米带(ZPNR)的磁电子学特性.研究表明,掺杂和未掺杂ZPNR的结构都是稳定的.当处于非磁态时,未掺杂和掺杂钴原子的ZPNR为半导体,而掺杂铁或者镍原子的ZPNR为金属.自旋极化计算表明,未掺杂和掺杂钴原子的ZPNR无磁性,而掺杂铁或者镍原子的ZPNR有磁性,但只能表现出铁磁性.处于铁磁态时,掺杂铁原子的ZPNR为磁性半导体,而掺杂镍原子的ZPNR为磁性半金属.掺杂铁或者镍原子的ZPNR的磁性主要由杂质原子贡献,产生磁性的原因则是在ZPNR中存在未配对电子.掺杂位置对ZPNR的磁电子学特性有一定的影响.该研究对于发展基于磷烯纳米带的纳米电子器件具有重要意义.     

密度泛函理论研究H2与Rhn（n=1—8）团簇的相互作用

采用密度泛函理论对H₂与Rh_n（n=1—8）团簇的相互作用进行了系统研究.结果表明, Rh_nH₂体系的最低能量结构是在Rh_n团簇最低能量结构的基础上吸附H原子生长而成.吸附H原子没有改变Rh_n团簇的结构, 键长是影响Rh_n和Rh_nH₂磁矩的主要因素.从优化后的几何结构可以看出吸附后的H₂发生断键,表明H₂分子发生了解离性吸附.当n≤5,H原子的吸附以桥位为主,当n≥6时,H原子开始出现空位吸附.H原子的吸附提高了Rh_n的稳定性和化学活性,较小的吸附能表明H原子易从Rh_nH₂中解离出来.二阶能量差分表明4是Rh_nH₂和Rh_n团簇的幻数. 关键词： nH₂和Rh_n团簇')" href="#">Rh_nH₂和Rh_n团簇 平衡结构 电子性质     

Structures, energetics, and dynamics of helium adsorbed on isolated fullerene ions

Helium adsorbed on C(60)(+) and C(70)(+) exhibits phenomena akin to helium on graphite. Mass spectra suggest that commensurate layers form when all carbon hexagons and pentagons are occupied by one He each, but that the solvation shell does not close until 60 He atoms are adsorbed on C(60)(+), or 62 on C(70)(+). Molecular dynamics simulations of C(60)He(n)(+) at 4 K show that the commensurate phase is solid. Helium added to C(60)He(32)(+) will displace some atoms from pentagonal sites, leading to coexistence of a registered layer of immobile atoms interlaced with a nonregistered layer of mobile atoms.     

Iron sites in the FeCr ordered sigma phase

FeCr and Fe(CrNiMnMo) structurally ordered σ-phases have been studied. The Mössbauer parameters corresponding to the different crystallographic sites of iron atoms have been established. The spectral components have been attributed on the basis of both the order of symmetry around the sites and of an estimation of the isomer shift as a function of the number of Cr atoms n.n. of Fe atoms. Iron occupation of different sites obtained in this way are in good agreement with previous X-ray and synchrotron radiation diffraction results.