Density of states of a two-dimensional electron gas measured by high-resolution photoelectron spectroscopy

We present high energy-resolution photoemission measurements of the spectral density at the discrete quantized electronic levels of a two-dimensional (2D) electron gas. The dynamical 2D electron gas has been obtained by generating a strong accumulation layer at the (110) surface of narrow-gap III–V semiconductors. Exploitation of a number of cases generating band bending (metallic chains or clusters, atomic structure, defects) demonstrates the generality of 2D electron gas formation at charge-accumulated semiconductor surfaces. A self-consistent solution of the Poisson and Schrödinger equations gives the potential well shape, the sub-band energy level position and the accumulated charge density, in excellent agreement with the present experimental data.     

Special features of valent states in one-dimensional carbon systems with hydrogen

In the paper, the results of calculations of electron dispersion and electronic state density in the valence band of one-dimensional carbon chains with attached hydrogen by the semiempirical method of strong bond are presented. It is demonstrated that the position of maxima in the valent state density on the energy axis changes as a function of the concentration of hydrogen attached to the chains. The influence of the chain conformation is investigated. A comparison with the experimental photoelectron spectra is carried out. Agreement between the calculated and experimental spectra is satisfactory. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 46–50, December, 2006.     

The influence of coupling between chains on the conductivity of atomic carbon chains

This work presents a theoretical investigation on the electronic properties of double atomic carbon chains bridging graphene electrodes with density functional theory in combination with non-equilibrium Green's function. The influence of strain on the conductance of atomic carbon chains is significant. However, the coupling effect between adjacent chains dominates the intrinsic transport of double atomic carbon chains. For the coupled double atomic chains, the electron conductance of even-numbered atomic chains is significantly enhanced, while the electron conductance of odd-numbered atomic chains decreases to a certain degree, and the dependence of the conductance of double atomic chains on electrode configuration is stronger than the corresponding single atomic chain. More intriguingly, the coupled double atomic chains exhibit excellent spin-filtering properties with antiparallel spins on two electrodes. The current spin polarization stems from the coupling-induced changes of electron density and band offset reaches 100%. The coupled double atomic carbon chains have great potential application in spintronic devices and carbon-based field-effect transistors.     

Approaching an experimental electron density model of the biologically active trans‐epoxysuccinyl amide group—Substituent effects vs. crystal packing

The trans‐epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small active ingredients in relation to their biological activity. Here, the synthesis and the electronic properties of the smallest possible active site model compound are reported to close the gap between the unknown experimental electron density of trans‐epoxysuccinyl amides and the well‐known function of related drugs. Intramolecular substituent effects are separated from intermolecular crystal packing effects on the electron density, which allows us to predict the conditions under which an experimental electron density investigation on trans‐epoxysuccinyl amides will be possible. In this context, the special importance of the carboxylic acid function in the model compound for both crystal packing and biological activity is revealed through the novel tool of model energy analysis.     

苯胺及掺杂态苯胺低聚物结构的密度泛函理论研究

采用基于密度泛函理论的计算方法,研究了苯胺低聚物及盐酸、对甲苯磺酸掺杂苯胺低聚物的几何结构和电子结构.结果表明,质子酸掺杂使苯胺低聚物分子链上醌环中C-C单、双键交替的性质被削弱,同时链间C=N键长明显增大.掺杂位上链间C-N-C键角增大,相邻环间的扭转角减小,分子链的共面性有所改善.与盐酸掺杂对比,对甲苯磺酸掺杂更利于电子从环内向链间转移,理论上可更好地改善聚苯胺材料的导电性能.     

链间耦合对聚乙炔多链体系中电子极化子再激发态的影响

采用拓展紧束缚Su-Schrieffer-Heeger(SSH)模型,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响.结果发现:对于两条链体系,当链间耦合很小(t⊥≤0.01 e V)时,注入到系统中的电子只会在第一条链上诱发产生一个晶格缺陷,形成电子极化子再激发态,这和单链体系是一致,而第二条链仍是二聚化基态.随着链间耦合的增大,第一条链上缺陷的局域度减少而第二条链上的缺陷局域度相应增加,直至两条链上的位形相同;对于多条链(5条链和6条链)体系,当耦合很小(t⊥≤0.05 e V)时,电子极化子再激发态也只会存在于一条链上,当链间耦合较强时,极化子再激发态会在链间层次性地扩展开来,并不会出现多条链位形相同;从两条链的能级图上可以看到随着链间耦合t⊥的增大,体系的带隙不断的增大和电子态密度显示的是完全吻合的,体系的导电性减弱.通过分析两条链体系在t⊥=0 e V和t⊥=0.1 e V的能级态密度,发现链间耦合越强,则中间局域能级的态密度越小,最后没有中间局域态.     

链间耦合对聚乙炔多链体系中电子极化子再激发态的影响

从拓展紧束缚模型出发,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响。结果发现：对于两条链体系,当链间耦合很小（eV）时,注入到系统中的电子只会在第一条链上诱发产生一个晶格缺陷,形成电子极化子再激发态,这和单链体系是一致,而第二条链仍是二聚化基态。随着链间耦合的增大,第一条链上缺陷的局域度减少而第二条链上的缺陷局域度相应增加,直至两条链上的位形相同。对于多条链（5条链和6条链）体系,当耦合很小（0.05eV）时,电子极化子再激发态也只会存在于一条链上,当链间耦合较强时,极化子再激发态会在链间层次性地扩展开来,并不会出现多条链位形相同。从两条链的能级图上可以看到随着链间耦合的增大,体系的带隙不断的增大和电子态密度显示的是完全吻合的,体系的导电性减弱。通过分析两条链体系在eV和eV的能级态密度,发现链间耦合越强,则中间局域能级的态密度越小,最后没有中间局域态。     

Collective electronically excited states of a uniform chain of atoms

Electronically excited states of finite uniform chains of atoms were considered taking into account the influence of the continuous energy spectrum. Traditional quantum-chemical methods for calculating two-electron transitions between neighboring chain atoms were combined with the asymptotic theory of interactions between excited atoms and neutral particles and the mathematical apparatus of the theory of multiple scattering for taking into account intercenter transitions in an ensemble of interacting centers. Recurrence equations for describing energy zones containing symmetrical and antisymmetric excited state levels of chains with an arbitrary length were obtained. Depending on system parameters, different modes of the distribution of the electron density of collective excited states were possible. At a certain ratio between level shifts and exchange integral values, excited states with a uniform electron density distribution over all chain nodes could form for certain solutions. This was a fortuitous circumstance caused by the influence of the continuous spectrum. Such states appeared at small principal quantum number n values, they were similar to one-electron excitations of the type of Frenkel excitons, when an electron was localized near its Coulomb center. These conditions were rapidly disturbed as n increased, and one-electron excitations of a linear molecule were formed in the system (that is, limiting excitations of the type of Wannier-Mott excitons did not form).     

Thermal Disorder, Fluctuations, Growth and Fragmentation of Finite One-Dimensional Atomic Chains

Ordering in one-dimensional atomic chains is studied using computer simulation. We find that dense ordered chains may exist if the system is cold enough and not macroscopically long. Growth of finite length chains from the vapor and by vapor exchange between chains begins rapidly, then slows down exponentially in time. As temperature rises density fluctuations increase, causing the chains to fragment. Independent of fragmentation, disordering begins at the ends, a condition similar to the precursor of edge and surface melting in two and three dimensions. The chemical potential of finite ordered chains is a function of length and temperature, due to the competition between attraction and internal thermal excitation. Equilibrium of chains coexisting with one-dimensional vapor produces a distribution of sizes, peaked at a temperature dependent chain length. Several results may be relevant to experimental studies of adsorption on carbon nanotubes     

Quantum confinement in monatomic Cu chains on Cu(111)

The existence of one-dimensional (1D) electronic states in Cu/Cu(111) chains assembled by atomic manipulation is revealed by low-temperature scanning tunneling spectroscopy and density functional theory (DFT) calculations. Our experimental analysis of the chain-localized electron dynamics shows that the dispersion is fully described within a 1D tight-binding approach. DFT calculations confirm the confinement of unoccupied states to the chain in the relevant energy range, along with a significant extension of these states into the vacuum region.     

Computer simulations in the study of gold nanowires: the effect of impurities

Suspended gold nanowires have recently been made in an ultra-high vacuum ambient and were imaged by electron microscopy. Two puzzles were presented: one atom thick wires are produced and some of the atomic distances between these atoms before their breaking were too large. Simulations using realistic molecular dynamics method were able to unveil some processes to explain the mechanisms of formation, evolution, and breaking of these atomically thin Au nanowires under stress. The calculations showed how defects induce the formation of constrictions that eventually will form the one-atom chains. Atomically thin chains, five atoms long were obtained, before breaking. The results were in excellent agreement with experimental results except for the large Au-Au distances. In fact no theoretical calculation of pure gold nanowires have been able to produce such large distances. Light impurities that cannot be imaged in these experiments may be responsible for these large Au-Au distances. Using ab initio total energy calculations based on the density functional theory, we have studied the effect of H, C, O, N, B, S, CH, CH₂, and H₂ impurities on the nanowire’s electronic and structural properties, in particular how they affect the rupture of the nanowire. We find that the impurities tend to locally increase the nanowire’s strength, in such a way that its rupture always occurs at an Au-Au bond and never at an Au-X bond (X being an impurity). In particular, oxygen seems to form very stable bonds that may be used to pull longer Au chains. Regarding the observed large Au-Au bond lengths, it was found, based on quasi-static calculations, that the best candidate to explain the large distances is H. However, some particular experimental conditions may lead to different results. PACS 68.65.-k; 68.37.Lp; 71.15.Pd     

Electron crystallization

The arguments leading to the concept of an electron crystal in the low density regime of ‘jellium’ are reviewed. Ground-state properties discussed include estimates of the critical density at which the transition to a crystalline state takes place, and then in the low density regime the dielectric function, pair function and momentum distribution are dealt with. The magnetic character of the ground state as a function of density is also considered.

The low-lying excitations of the Wigner electron crystal are phonon-like and hence the low temperature specific heat obeys a T ³ law. Defect models are considered in order to throw further light on the character of excited states.

Finally experimental conditions favourable for electron crystallization are briefly considered.     

Changes in mean square nuclear charge radii from optical isotope shifts of long chains of isotopes

Results of recent measurements on isotope shifts are compiled for 20 chains of isotopes, mostly concerning short-lived radioactives. Unpublished material is also included. The σ <r²> are re-evaluated by using an improved calculation of the electron density at the nucleus. Therefore, in some elements, minor changes occur as compared to results given in the literature.     

气压对于低气压双频容性耦合Ar/O2 等离子体放电特性影响的研究

 研究了气压对双射频氩氧混合等离子体电子温度和电子密度的影响。在13.56MHz低频功率和94.92MHz高频功率固定为60W和氩氧气体比为1:9的情况下,利用发射光谱法分析了气压不同时氩氧混合等离子体的放电光谱中的特征谱线的变化规律。使用一维质点网格法(PIC-MC)静电模型计算了电子温度和电子密度。结果表明：电子温度随着气压的增加先降低后升高,与实验结果趋势相吻合;电子密度随着气压的增加先增大后减小。     

介观尺寸原子链中的等离激元：紧束缚模型

本文运用紧束缚模型对介观尺寸原子链的等离激发进行了系统的研究, 通过量子响 应理论和相无规近似得到了等离激元的本征频率方程, 通过该方程计算了系统中等离子体的激发能量, 并分别对体系的本征振荡以及外电场作用在原子链上发生共振的情况进行了研究. 结果表明, 体系在外场作用下发生共振时, 偶极矩的峰值与等离子体的激发态相对应, 说明外场此时激发了等离激元; 体系处在共振情况下, 电荷振荡的幅度远远大于非共振的情况, 相对来说体系的电荷虚部的共振更为明显. 对于体系的本征等离振荡频率, 同等长度时等离子体的激发能量总是大于同级的单电子激发能量; 等离激元的能谱与原子链的长度和电子密度以及系统的库仑关联强度都有很大关系; 在原子链长度保持不变的情况下, 等离子体的激发能量随电子数目的变化以半满为中心呈对称关系. 关键词： 纳米结构 一维原子链 等离激元     

Surface plasmon dispersion relation for spherical metal particles

Using the hydrodynamical model, we have obtained the surface plasmon dispersion relation for spherical metallic particles in the following two cases: (1) a sharp surface cut off in electron density and (2) a diffused electron density at the surface. The diffused density is modelled with a step function. The diffuse nature of the electron density at surface of the metal particle is necessary to understand the experimental result for particles with small radii. Shift in the absorption frequency is estimated and found to be small.     

The determination of the nuclear charge distribution of 208Pb from elastic electron scattering and muonic X-rays

An iterative procedure is presented for determining a static nuclear charge distribution from experimental electron scattering cross sections and muonie atom X-ray transition energies. The errors and error correlations implied by the independent statistical errors in the experimental data are expressed in coordinate space, and kernels are derived which specify the linear constraints imposed on the charge density by the experimental data. Pseudo-experimental data for ²⁰⁸Pb, generated from a known charge distribution, are used to demonstrate the validity of the procedure. A detailed analysis of experimental data for ²⁰⁸Pb is presented, utilizing electron scattering data at five different energies and six muonic energy levels. The theoretical implications of this work concerning quantum density fluctuations and the possible existence of a central depression are discussed.     

吐昔烯衍生物分子的电荷传输性质

根据爱因斯坦方程和Marcus电荷传输模型, 使用密度泛函理论B3lyp/6-31g^**理论水平计算6 个吐昔烯衍生物分子的结构和电荷传输性质. 结果显示: 6个吐昔烯的衍生物分子的空穴迁移速率为0.018–0.062 cm²·V^-1·s^-1, 电子迁移率为0.055–0.070 cm²·V^-1·s^-1, 其中3, 8, 13-辛烷氧基吐昔烯衍生物分子适合作为双极性传输材料. 三条烷氧基链的吐昔烯衍生物分子上引入三个甲氧基或羟基, 均使空穴和电子传输率降低. 引入给电子基团或共轭性基团可减小吐昔烯衍生物分子的能隙, 达到有机半导体的能隙要求. 关键词： 吐昔烯衍生物 空穴传输 电子传输 有机半导体     

Model for the production of circular polarization via beam-foil interaction

Electron capture by protons in the tail of the electron density at a metal surface is investigated. The ion velocity is assumed to be large compared to the velocity of an electron in the lowest orbit of hydrogen. Electron transition probabilities into the 2p states of hydrogen are calculated, analogous to the first Born approximation by extending a model of Trubnikov and Yavlinskii [1] to tilted foils and nonzero angular momentum of the captured electron. From the density matrix the Stokes parameters are calculated. The results give partial agreement with experimental data, especially for the sinusoidal dependence of circular polarization on foil tilt angle.     

Variation of electron density in spectral broadening process in solid thin plates at 400 nm

The generation of continuous spectrum centered at 400 nm from solid thin plates is demonstrated in this work. A continuum covering 365 nm to 445 nm is obtained when 125-μJ frequency-doubled Ti:sapphire laser pulses are applied to six thin fused silica plates at 1-k Hz repetition rate. The generalized nonlinear Schr ¨odinger equation simplified for forward propagation is solved numerically, the spectral broadening with the experimental parameters is simulated, and good agreement between simulated result and experimental measurement is achieved. The variation of electron density in the thin plate and the advantage of a low electron density in the spectral broadening process are discussed.