Cu低维体系的结构和电子性质

基于密度泛函理论，选择generalized gradient approximation(缩写为GGA)交换作用势，使用自洽场全势的线性缀加平面波方法，计算了Cu原子组成的5种不同体系，包括面心立方晶体，两种原子面和两种原子链.结果显示，平面正六边形晶格要比正方形晶格从能量上更加稳定，原子最近邻距离稍长；而平面锯齿形原子链与直线形原子链相比也有类似的计算结果.计算还发现，锯齿形原子链中的电子态密度表现异常，能带出现间隙.另外，对比不同体系的态密度和结构，分析了量子限制和原子构型对体系电子性质的影响. 关键词： 原子链 电子结构 平面波方法 密度泛函理论     

纳米单原子链的热膨胀性质

根据戴逊方程,推导了纳米单原子链的位移-位移Green函数,并得到了声子占有数表象中原子位移与哈密顿的表达式.在这些结果的基础上,应用微扰理论,推导了热膨胀和热膨胀系数的计算公式,并进行了数值计算.研究结果表明,在有限温度下,纳米单原子链中靠近两端的原子间距的热膨胀大于内部的原子间距的热膨胀,而原子链中靠近两端的原子间距的热膨胀系数小于内部的原子间距热膨胀系数.原子链的长度越短,则所有原子间距热膨胀的平均值越大,而原子链的热膨胀系数越小.     

在位势对于一维双原子链晶格振动长声学波的影响

根据声学模的定义,明确了具有在位势的一维双原子链的晶格振动不存在声学模,讨论了具有在位势的一维双原子链晶格振动的低频支长波模振动图像,得到原胞中两种原子运动的振幅不再一致,低频支长波模不再是原胞质心的运动,且两种原子运动的振幅比随在位势的增大而单调增大.     

金纳米棒状微粒的胶囊模型及吸收光谱

提出了金纳米棒状微粒的胶囊模型,用Waterman发展的T矩阵方法计算了金纳米棒状微粒的吸收光谱.计算谱和实验谱基本符合,520 nm左右处的吸收峰对应于金纳米棒的横向表面等离体子共振（横模）,长波长处的吸收峰对应于金纳米棒的纵向表面等离体子共振（纵模）.随着金纳米棒纵横比的增加,纵模吸收峰表现出显著的红移,横模吸收峰则微弱地蓝移.此外,计算结果表明,金纳米棒状微粒外部介质的介电常数必须随着金纳米棒纵横比的增大非线性地减小.     

平行光注入多横模1550nm垂直腔面发射激光器的非线性动力学实验研究

实验研究了平行光注入下多横模1 550nm垂直腔面发射激光器(1 550nm-VCSEL)输出的非线性动力学特性.对于一个在自由运行时腔内同时存在基横模和一阶横模(高阶模)的1 550nmVCSEL,其两横模的主激射模均为Y偏振模式(Y-LP),当受到偏振方向沿自由运行时主激射模式偏振方向的外部光注入(即平行注入)时,实验研究结果表明:当平行注入光的频率ν_(inj)更临近基横模YLP频率ν_(fy)时(此时频率失谐Δν_f定义为Δν_f=ν_(inj)-ν_(fy)),在注入光强度P_(inj)增加的过程中,基横模Y-LP呈现多种动力学状态,而高阶模Y-LP出现的动力学状态相对较少,且能量逐渐减小.当P_(inj)增加到一定值时,高阶模Y-LP完全被抑制,此时1 550nm-VCSEL处于单模工作状态,即实现了基横模YLP的模式选择.随Δν_f的逐渐增加,实现基横模Y-LP模式选择所需的最小注入光强度P_(inj,min)先减小,达到一个最小值后再逐渐增加;在给定的Δν_f条件下,P_(inj,min)随偏置电流I增加而增大.当平行注入光的频率ν_(inj)更靠近高阶模Y-LP的频率ν_(hy)时(此时频率失谐Δν_h定义为Δν_h=ν_(inj)-ν_(hy)),在P_(inj)增加的过程中,高阶模Y-LP和基横模Y-LP均呈现出多种非线性动力学状态,但实验过程中未观察到基横模Y-LP完全被抑制的现象,即未实现高阶模Y-LP的模式选择.     

基于猫眼谐振腔激光器的激光基本特性综合实验系统

基于猫眼谐振腔结构的He-Ne激光器,设计了激光基本特性综合实验系统. 使用该系统可以同时实现激光基横模与高阶横模观察、纵模观察、频率分裂及模竞争实验的演示.     

Ni原子链填充碳纳米管的能量、电子结构和磁性的第一性原理计算

在广义梯度近似(GGA)下,利用密度泛函理论(DFT)框架下的第一性原理投影缀加波(PAW)赝势方法,研究了单根Ni原子链填充扶手椅型(n,n)(5≤n≤9)单壁碳纳米管的能量、电子结构和磁性.结果表明(5,5)碳纳米管直径过小排斥Ni原子链的插入,(6,6)碳纳米管是容纳Ni原子链的最小碳纳米管,特别是Ni原子链位于其中心轴线上时的形成能最低.以Ni@(6,6)和Ni@(7,7)系统为例,计算并分析了其自旋极化能带结构,电子总态密度,分波态密度和磁性,发现Ni原子的3d态电子 关键词： Ni原子链 碳纳米管 电子结构 磁性能     

(InAs)1/(GaSb)1超晶格原子链的第一原理研究

利用第一原理平面波赝势法, 对(InAs)₁/(GaSb)₁超晶格原子链的原子结构、力学特性、电子能带结构、 声子结构和光学特性进行研究, 并结合密度泛函理论数值原子轨道赝势法和非平衡格林函数法计算量子输运特性. 与二维层结构的(InAs)₁/(GaSb)₁超晶格相比, (InAs)₁/(GaSb)₁超晶格原子链的能带结构有明显不同, 在某些情况下表现为金属能带特性. 对理想条件下(InAs)₁/(GaSb)₁ 超晶格原子链的力学强度计算表明, 该结构可承受的应变高达 ε=0.19. 通过对声子结构的完整布里渊区分析, 研究了(InAs)₁/(GaSb)₁超晶格原子链的结构稳定性. 对两端接触电极为Al纳米线的InAs/GaSb超晶格原子链的电子输运特性计算表明, 电导随链长和应变的改变而发生非单调变化.光吸收谱的计算结果表现出在红外波段具有陡峭吸收边, 截止波长随超晶格原子链的结构而变化.预计InAs/GaSb超晶格原子链可应用于红外光电子纳米器件, 通过改变超晶格原子链的结构来调节光电响应波段.     

聚乙炔孤子的二维局域振动模及其键弯曲势的影响

本文考虑了反式聚乙炔的平面结构,在二维空间内研究了孤子的局域振动模,并在此基础上讨论了键弯曲势对孤子局域模的影响,结果发现:1)晶格在垂链方向的振幅与链向的可比拟;2)当耦合参数λ取定值时,产生新的局域模(与SSH模型比较),且局域模的数目随着键弯曲势参数K的增加而增多,其局域性也随之增强。 关键词：     

具有在位势的一维双原子链中杂质引起的局域振动

对具有在位势且含杂质的一维双原子链的晶格振动方程组进行求解,得到了局域振动的解析解, 给出了在位势对局域振动影响的基本特征,并简要讨论了局域模的存在形式.     

A time-dependent density functional theory investigation of plasmon resonances of linear Au atomic chains

We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time-dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on.     

Model of delocalized atoms in the physics of the vitreous state

A development of the model of delocalized atoms of liquids and glasses is proposed. It is shown that the basic equation of the model for the probability of delocalization (excitation) of an atom can be obtained not only from the Clausius relation but also by other methods of statistical physics. Techniques for calculating the parameters of the model are developed. The critical displacement of an atom from the equilibrium position, which corresponds to the maximum interatomic attraction force, can be considered as a delocalization (local excitation) of this atom in an elastic continuum. The energy of the critical displacement of an atom calculated as the work of the limit elastic deformation of the interatomic bond in an elastic continuum is in agreement with the results of calculation by the model of delocalized atoms. This energy can also be calculated from the data on surface tension and atomic volume. In silicate glasses, the process of delocalization of an atom represents the critical displacement of a bridging oxygen atom in the structural fragment of a silicon-oxygen (Si-O-Si) network before the switching of the valence bond, whereas, in amorphous organic polymers, the delocalization of an atom corresponds to the limit displacement of a fragment of the main chain of a macromolecule (a group of atoms in the connecting link).     

Enhanced superradiance effect in a system of interacting two-level atoms and crossover from coherent to many-atom multiphoton relaxation regime

We study effects of direct interatomic interaction on cooperative processes in atom-photon dynamics. Using a model of two-level atoms with Ising-type interaction as an example, it is demonstrated that interparticle interaction can promote cooperative radiative relaxation. For small number of atoms this results in inhibition of incoherent spontaneous decay leading to the regime of collective pulse relaxation. Above superradiance threshold increase in delay time and enhancement of superradiance is occurred. In the case of strong interaction (as compared to excitation energy of an atom) transition to the regime of multiphoton relaxation occurs, which we discuss using a simple model of two atoms in a high-Q single mode cavity. It is shown that such transition is accompanied by Rabi oscillations involving many-atom multiphoton states. Dephasing effect of dipole-dipole interaction and solitonic mechanism of relaxation are discussed as well.     

Investigation of the mechanical and electronic properties of Ag-Au and Co-Au nanocontacts by the method of first-principle molecular dynamics

The atomic and electronic structures of AgAuAg, AuAgAg, and AuCoCo mixed nanocontacts are investigated by the method of first-principle molecular dynamics. The characteristic interatomic distances in contacts depending on their component composition are determined. The interrelationship between the structural and electronic properties of mixed nanocontacts is shown. The formation of stable bonds between the atoms of various elements in the contact chain, which makes it possible to explain the cause of stabilization and an increase in the contact strength at large interatomic distances is found. It is shown that the addition of Co atoms into pure-gold nanocontacts increases their strength (increases the breaking force of the contact), while the addition of Ag atoms leads to an increase in the range of interatomic distances at which the existence of the nanocontact is possible.     

Computed epitaxial monolayer structures: I. One-dimensional model: Comparison of computed and analytical results

An exact computational procedure is developed which, when applied to Frank and van der Merwe's one-dimensional dislocation model, yields the equilibrium structures of a one-dimensional atom chain with elastic interatomic forces and sinusoidal substrate potential. This forms the first part of the development of a general procedure for calculating the equilibrium structures of two-dimensional monolayers with elastic interatomic forces and substrate potentials of more complex character. The minimum energy principle is applied to distinguish the stable structures from the computed equilibrium ones. The results aie in close agreement with the analytical approximate solutions of Frank and van der Merwe. The atomic displacements and limiting misfits agree almost perfectly. The curves of lowest energy against misfit are likewise in excellent agreement for long chains. For relatively short chains, containing only few dislocations, the curves are composed of segments, one segment for each additional dislocation. The discreteness of dislocations in finite chains is also borne out in other properties. The calculations further show (i) that, for a finite chain with odd numbers of dislocations and atoms, the stable configuration is one with the central atom on a potential crest and (ii) that the cusped minima present in the interfacial energy curve of thick bicrystals disappear when complete or partial accommodation of lattice parameters is energetically possible as in thin films.     

Quantum thermal field fluctuation induced corrections to the interaction between two ground-state atoms

We generalize the formalism proposed by Dalibard, Dupont-Roc, and Cohen-Tannoudji (the DDC formalism) in the fourth order for two atoms in interaction with scalar fields in vacuum to a thermal bath at finite temperature T, and then calculate the interatomic interaction energy of two ground-state atoms separately in terms of the contributions of thermal fluctuations and the radiation reaction of the atoms and analyze in detail the thermal corrections to the van der Waals and Casimir–Polder interactions. We discover a particular region, i.e. $\sqrt[4]{{\lambda }^{3}\beta }\ll L\ll \lambda $ with L, β and λ denoting the interatomic separation, the wavelength of thermal photons and the transition wavelength of the atoms respectively, where the thermal corrections remarkably render the van der Waals force, which is usually attractive, repulsive, leading to an interesting crossover phenomenon of the interatomic interaction from attractive to repulsive as the temperature increases. We also find that the thermal corrections cause significant changes to the Casimir–Polder force when the temperature is sufficiently high, resulting in an attractive force proportional to TL⁻³ in the λ ≪ β ≪ L region, and a force that can be either attractive or repulsive and even vanishing in the β ≪ λ ≪ L region depending on the interatomic separation.     

One-dimensional model of the quasicrystalline alloy

A one-dimensional chain of atoms of two types is investigated. It is proven exactly for the model of attracting hard spheres that if the ratio of the numbers of atoms of the two types is irrational, then the state of absolutely minimal energy is quasicrystalline. The quasicrystalline state is also investigated in the case of the Lennard-Jones interatomic potential. All the microscopic values (interatomic spacing, electronic density, etc.) are shown to be quasiperiodic functions varying on Cantor sets. Diffraction patterns, electronic properties, and vibrational spectra are also discussed.     

锂原子修饰硼原子链团簇的结构和储氢性能研究

采用密度泛函方法对锂原子修饰线型硼原子链团簇Li_2B_n(n=2~8)的结构及其储氢性能进行理论研究.结果显示,Li原子可键合于硼链团簇的两端,氢能以分子形式吸附在Li原子周围,每一个Li原子最多可吸附4个氢分子,氢分子的平均吸附能为2.020~2.832 kcal.mol~(-1).其中Li原子修饰B2小团簇的质量储氢分数最大,为31.24 wt%,表明在常温常压条件下它有可能成为一种潜在的储氢媒介.     

锂原子修饰硼原子链团簇的结构和储氢性能研究

采用密度泛函方法对锂原子修饰线型硼原子链团簇Li2Bn(n=2~8)的结构及其储氢性能进行理论研究. 结果显示, Li原子可键合于硼链团簇的两端,氢能以分子形式吸附在Li原子周围, 每一个Li原子最多可吸附4个氢分子, 氢分子的平均吸附能为2.020 ~ 2.832 kcal.mol-1. 其中Li原子修饰B2小团簇的质量储氢分数最大,为31.24 wt%,表明在常温常压条件下它有可能成为一种潜在的储氢媒介.     

Excitation of standing electron waves in fast-ion tracks

The specific case of slow-electron diffraction in fast-ion tracks is considered. The excitation condition for standing waves of δ electrons is a strong screening of the Coulomb interaction, for which most of the δ electrons are knocked out in radial directions relative to the track axis. In that case, an appreciable number of δ electrons with a wavelength of the order of the interatomic distance experience multiple backscatterings between the atomic chains located near the track axis. The lifetime of standing electron waves is estimated from diffractometric measurements of the decrease in atomic density on the track axis. The mobility of crystal atoms, their displacements, and the expenditure of energy on deformation are also estimated.