Electronic properties and stabilities of methoxy-substituted Lindqvist polyoxometalates [Nb2W4019CH3]3- by DFT

The electronic properties and stabilities of five [Nb2W4O18OCH3]3-isomers have been investigated using a density functional theory method.The results show that the isomer with the methoxy group occupying a bridging position between two tungsten atoms(two tungsten atoms in the plane that contains two niobium atoms) in the [Nb2W4O18OCH3]3-framework is the most stable isomer in acetonitrile.The stability of the one-electron-reduced isomers changes little.The most stable one-electron-reduced isomer has the methoxy group occupying a bridging position between niobium atoms in the [Nb2W4O18OCH3]4-framework.The M-Ob(M = Nb,W;b denotes bridging) bond lengths in anions in which the metal atoms are connected by a methoxy group are longer than those in [Nb2W4O19]4-.The highest occupied molecular orbitals(HOMO) in [Nb2W4O19]4-mainly delocalize over the bridging oxygen atoms of two niobium atoms and two tungsten atoms located in the equatorial plane,and the bridging oxygen atoms on the axial surface.The lowest unoccupied molecular orbitals(LUMO) of [Nb2W4O19]4-are mainly concentrated on the tungsten atoms and antibonding oxygen atoms.Methoxy substitution modifies the electronic properties of the [Nb2W4O18OCH3]3-isomers.The HOMOs in the five isomers formally delocalize over the bridging oxygen atoms,which are distant from the surface containing the methoxy group and four metal atoms.The LUMOs delocalize over the d-shells of the four metal atoms that are close to the methoxy group,and the p-orbitals of oxygen.One-electron reduction occurred at the tungsten atoms,not the niobium atoms.     

Magnetic trapping of rare-earth atoms at millikelvin temperatures

The ability to create quantum degenerate gases has led to the realization of Bose-Einstein condensation of molecules, atom-atom entanglement and the accurate measurement of the Casimir force in atom-surface interactions. With a few exceptions, the achievement of quantum degeneracy relies on evaporative cooling of magnetically trapped atoms to ultracold temperatures. Magnetic traps confine atoms whose electronic magnetic moments are aligned anti-parallel to the magnetic field. This alignment must be preserved during the collisional thermalization of the atomic cloud. Quantum degeneracy has been reached in spherically symmetric, S-state atoms (atoms with zero internal orbital angular momentum). However, collisional relaxation of the atomic magnetic moments of non-S-state atoms (non-spherical atoms with non-zero internal orbital angular momentum) is thought to proceed rapidly. Here we demonstrate magnetic trapping of non-S-state rare-earth atoms, observing a suppression of the interaction anisotropy in collisions. The atoms behave effectively like S-state atoms because their unpaired electrons are shielded by two outer filled electronic shells that are spherically symmetric. Our results are promising for the creation of quantum degenerate gases with non-S-state atoms, and may facilitate the search for time variation of fundamental constants and the development of a quantum computer with highly magnetic atoms.     

机械合金化Fe70Cu30体系的结构研究

利用XAFS方法对机械合金化Fe70Cu30样品中Fe,Cu原子的局域环境结构随球磨时间的变化情况进行了研究，结果表明，由于Fe和Cu原子分别向fcc的Cu相和bcc的Fe相的扩展，Fe和Cu同时存在于fcc和bcc结构相中，介Fe和Cu原子的局环境结构随球磨时间的级很大判别，球磨2h后，样品中73％的Cu原子在fcc相，27％的Cu原子在bcc相，21％的Fe原子在fcc相，79％的Fe原子在bcc相，球磨5h，fcc相的Cu原子减少到59％，fcc相的Fe原子则略有增加，为29％，球磨10h后，fcc相的Cu原子比例又增加到86％，fcc相的Fe原子也迅速增加到51％，说明大量的Cu原子扩散到bcc的Fe相后诱导其产生fcc结构相变，继续球磨到20h，样品中Cu原子和Fe原子在fcc和bcc相的比例基本保持不变，这些结果说明，在球磨过程中Fe和Cu并未形成均一的固溶体，同时存在着fcc的Cu富集区，fcc的Fe富集区和bcc的Fe富集区。     

单模真空场-耦合双原子系统的量子保真度演化

本文利用全量子理论,研究了单模真空场-耦合双原子系统的量子保真度演化特性。结果表明,原子与原子之间偶极相互作用的耦合系数、原子与光场之间的耦合系数以及初态时两个原子均处于基态的几率等因素影响着保真度的演化规律。当原子与原子之间偶极相互作用增大时,整个体系的保真度增大,并且演化曲线出现崩溃-回复特征;当原子和光场之间的耦合系数增大时,整个体系的保真度减小,并且演化曲线的周期明显变小;当初态两原子均处在基态的概率增大时,整个体系的保真度增大。     

The entanglement evolution of two coupling two level atoms interacting with a single mode vacuum field in multiphoton Tavis Cummings model

Using multipohton Tavis-Cummings model, the entanglement evolution of two coupling two-level atoms in Bell states interacting with a single-mode vacuum field is investigated by using Negativity. The influences of coupling constants between atoms, the atomic initial states and the photon number of transition on the entanglement evolution of two coupling two-level atoms are discussed. The results obtained using the numerical method show that the entanglement of two atoms is related with coupling constants between atoms, the atomic initial states and the photon number of transition. The two-atom entanglement state will forever stay in the maximum entanglement state when the initial state is .When the initial state of two atoms is , the entanglement of two atoms displays periodic oscillation behavior.and its oscillation period decreases with increasing of coupling constant between atoms or the photon number of transition. On the other hand, when the initial state is or , the entanglement of two atoms displays quasiperiodic oscillation behavior and its oscillation period decreases with increasing of coupling constant between atoms or the photon number of transition .     

Quantum engineering: an atom-sorting machine

Laser cooling and trapping techniques allow us to control and manipulate neutral atoms. Here we rearrange, with submicrometre precision, the positions and ordering of laser-trapped atoms within strings by manipulating individual atoms with optical tweezers. Strings of equidistant atoms created in this way could serve as a scalable memory for quantum information.     

Single atoms in the ring lattice for quantum information processing and quantum simulation

We have demonstrated preparing and rotating single neutral rubidium atoms in an optical ring lattice generated by a spatial light modulator, inserting two atoms into a single microscopic optical potential efficiently by dynamically reshaping the optical dipole trap, trapping single atoms in a blue detuned optical bottle beam trap, and confining single atoms into the Lamb-Dicke regime by combining red and blue detuned optical potentials. In combination with the manipulation of internal states of single atoms, the study is opening a way for research in the field of quantum information processing and quantum simulation. In this paper we review the past works and discuss the prospects.     

铁磁金属合金中的内磁场和磁矩

本文研究了若干晶态和非晶态铁磁金属合金中Fe原子的内磁场和磁矩,认为这些合金中存在两种不同的机制。类金属原子的键合效应和过渡金属原子的电子转移效应,它们导致Fe原子内磁场和磁矩明显降低。所得结果表明,虽然铁磁金属合金中Fe原子的内磁场和磁矩具有同样的变化趋势,但在一般情况下,两者之间不一定存在某种简单的正比关系或线性关系。     

T-C模型中有耦合的两二能级原子的纠缠度

纠缠度是对被纠缠的子系统之间的关联程度的量度.用冯?诺依曼熵来描述在相干光场中两 耦合二能级原子之间的纠缠度的演化,显示了两二能级原子之间的纠缠度与原子之间的耦合 强度,光场与原子之间的失谐量的大小以及场强有关系.对初始处于贝尔基的两个原子,原 子间耦合的增强和失谐量的增加都将使纠缠度增加,纠缠度振荡的频率增加,而光强的增强 将导致原子间纠缠度的下降.     

Size-reduction of Rydberg collective excited states in cold atomic system

The collective effect of large amounts of atoms exhibit an enhanced interaction between light and atoms. This holds great interest in quantum optics, and quantum information. When a collective excited state of a group of atoms during Rabi oscillation is varying, the oscillation exhibits rich dynamics. Here, we experimentally observe a size-reduction effect of the Rydberg collective state during Rabi oscillation in cold atomic dilute gases. The Rydberg collective state was first created by the Rydberg quantum memory, and we observed a decreased oscillation frequency effect by measuring the time traces of the retrieved light field amplitude, which exhibited chirped characteristics. This is caused by the simultaneous decay to the overall ground state and the overall loss of atoms. The observed oscillations are dependent on the effective Rabi frequency and detuning of the coupling laser, and the dephasing from inhomogeneous broadening. The reported results show the potential prospects of studying the dynamics of the collective effect of a large amount of atoms and manipulating a single-photon wave-packet based on the interaction between light and Rydberg atoms.     

Controlled exchange interaction between pairs of neutral atoms in an optical lattice

Ultracold atoms trapped by light offer robust quantum coherence and controllability, providing an attractive system for quantum information processing and for the simulation of complex problems in condensed matter physics. Many quantum information processing schemes require the manipulation and deterministic entanglement of individual qubits; this would typically be accomplished using controlled, state-dependent, coherent interactions among qubits. Recent experiments have made progress towards this goal by demonstrating entanglement among an ensemble of atoms confined in an optical lattice. Until now, however, there has been no demonstration of a key operation: controlled entanglement between atoms in isolated pairs. Here we use an optical lattice of double-well potentials to isolate and manipulate arrays of paired (87)Rb atoms, inducing controlled entangling interactions within each pair. Our experiment realizes proposals to use controlled exchange coupling in a system of neutral atoms. Although 87Rb atoms have nearly state-independent interactions, when we force two atoms into the same physical location, the wavefunction exchange symmetry of these identical bosons leads to state-dependent dynamics. We observe repeated interchange of spin between atoms occupying different vibrational levels, with a coherence time of more than ten milliseconds. This observation demonstrates the essential component of a neutral atom quantum SWAP gate (which interchanges the state of two qubits). Its 'half-implementation', the root SWAP gate, is entangling, and together with single-qubit rotations it forms a set of universal gates for quantum computation.     

量子化学从头计算法计算石墨微晶中碳原子的净电荷

采用从头计算法在RHF/STO-3G水平上对石墨微晶中不同位置碳原子的净电荷进行量化计算;研究碳原子的净电荷与炭材料的微观结构变化规律;根据石墨的结构与成键特征,将石墨表面的碳原子分为边缘碳原子与基平面碳原子.研究结果表明：在单碳层及含多层碳的石墨微晶中,不同位置碳原子的净电荷数差别较大;基平面碳原子的电子云密度较小,均带部分正电荷;部分边缘碳原子的电子云密度较大,净电荷为负.随着平行于碳层的微晶尺寸La及垂直于碳层的微晶尺寸Lc的增大,边缘碳原子中电子云密度最大的碳原子所带的负电荷增加.     

Manipulation of atoms across a surface at room temperature

Since the realization that the tips of scanning probe microscopes can interact with atoms at surfaces, there has been much interest in the possibility of building or modifying nanostructures or molecules directly from single atoms. Individual large molecules can be positioned on surfaces, and atoms can be transferred controllably between the sample and probe tip. The most complex structures are produced at cryogenic temperatures by sliding atoms across a surface to chosen sites. But there are problems in manipulating atoms laterally at higher temperatures--atoms that are sufficiently well bound to a surface to be stable at higher temperatures require a stronger tip interaction to be moved. This situation differs significantly from the idealized weakly interacting tips of scanning tunnelling or atomic force microscopes. Here we demonstrate that precise positioning of atoms on a copper surface is possible at room temperature. The triggering mechanism for the atomic motion unexpectedly depends on the tunnelling current density, rather than the electric field or proximity of tip and surface.     

二能级原子在球面波场下的辐射压力

本文从理论上计算了原子在球面波场中的受力情况，计算结果表明，球面波冷却和捕陷原子的方法具有冷却原子的范围大和捕陷原子的数目多，冷却效率高等优点，并可极大地缩小装置的体积。     

多光子T-C模型中二项式光场与两纠缠原子相互作用的原子纠缠演化

利用全量子理论,研究了多光子Tavis-Cumming模型(T-C模型)中两纠缠原子与二项式光场的纠缠演化特性,讨论了不同初始状态下二项式光场系数、原子间的偶极-偶极相互作用对纠缠演化特性的影响.计算结果表明,二项式光场系数影响两原子间纠缠演化的周期性,在5nπ(n=0,1,2,…)以外的其他nπ值附近的值域内出现纠缠现象.随着光场系数η的增大,出现纠缠现象的时域范围逐渐增加,两原子间的退纠缠时间缩短,原子间的偶极-偶极相互作用可对纠缠度的振荡和纠缠度的大小产生影响.     

ZnO(10(1)0)非极性表面的第一原理研究

采用基于密度泛函理论（DFT）的第一原理超级原胞模型计算了ZnO（10^-10）非极性表面的结构．计算表明顶层Zn原子明显向体内弛豫0．0328nm,第二层Zn原子的弛豫远离体材料0．0237nm,使得它类似于表面原子．顶层0原子的弛豫仅为0．0146nm,导致表面Zn-O二聚体有强烈扭转,扭转角达9．2°（10^-10）非极性表面Zn、O原子的电荷转移的计算表明这很可能就是（000±1）极性表面能稳定存在的原因．计算结果与其他理论计算结论和实验结论吻合很好．     

Cu表面生长Ag薄膜过程的分子动力学模拟

采用分子动力学模拟方法,研究了在Cu衬底(001)平面气相Ag粒子吸附和薄膜生长的动力学过程.模拟发现:气相Ag原子在Cu衬底的吸附过程中(即镀膜过程),有很强的作为层状分布的趋势,在Ag原子接触衬底后的弛豫过程中,Ag原子按势作用力和热运动双重机制,有一定趋向地随机游走.Ag原子的径向分布函数表明,Ag镀膜层从下到上晶态特征逐渐减弱.     

高能球磨Fe-TiN间界面反应及磁性

利用X射线衍射(XRD)结合穆斯堡尔谱和宏观磁性测量研究了高能球磨Fe TiN体系的界面反应机制及界面磁性.结果表明：通过高能球磨，部分Fe原子扩散到TiN晶粒中形成顺磁相TiN(Fe)，Fe原子的扩散溶解随球磨时间增加而饱和.同时，部分TiN在球磨过程中分解成Ti和N并溶入Fe晶格形成铁磁性的Fe(Ti，N)固溶体.Ti和N原子溶入后使样品饱和磁化强度产生变化.随固溶量的增加，饱和磁化强度先增大后减小.     

相干捕获条件下原子态的特性

研究了耦合双原子与单模压缩真空场Ram an相互作用过程中原子的相干捕获。结果表明:相干捕获后的原子态为一不同于初态的纯态,原子系统与光场的纠缠分解。     

光场调制下的两个二能级原子的线性熵研究

本文应用J-C模型研究了两个二能级原子依次穿过一个高Q光场时系统的状态波函数和密度矩阵,并计算了两个二能级原子子系统的线性熵,分析了此时两个原子的纠缠特性。