Electronic transport properties of carbon chains between Au and Ag electrodes: A first-principles study

We report first-principles calculations of the current-voltage characteristic and the conductance of carbon-based molecular wires with different length capped with sulfur ends between two metallic electrodes made of different metals. The optimized molecular structure of carbon chain in the junction is presented on the structure of polyyne. The conductance of the polyyne wires shows oscillatory behavior depending on the number of carbon atoms (triple bonds). Current rectification is found and rectification direction presents inversion with the odd and even number of carbon atoms.     

一维双原子链中杂质引起的局域振动模

对含杂质的一维双原子链,在链中所有原子之间近邻相互作用力常数均相等的情况下,数值求解晶格振动的运动方程组,得到不同局域振动模的振动图像和产生条件,给出了局域模关于杂质原子质量和原胞中两种晶格原子质量比分布的相图．     

The effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT

First principle calculations of the conductance of gold atomic wires containing chain of 3–8 atoms each with 2.39 Å bond lengths are presented using density functional theory. Three different configurations of wire/electrodes were used. For zigzag wire with semi-infinite crystalline electrodes, even–odd oscillation is observed which is consistent with the previously reported results. A lower conductance is observed for the chain in semi-infinite crystalline electrodes compared to the chains suspended in wire-like electrode. The calculated transmission spectrum for the straight and zig-zag wires suspended between semi-infinite crystalline electrodes showed suppression of transmission channels due to electron scattering occurring at the electrode-wire interface.     

Observation of a parity oscillation in the conductance of atomic wires

Using a scanning tunnel microscope or mechanically controllable break junctions atomic contacts for Au, Pt, and Ir are pulled to form chains of atoms. We have recorded traces of conductance during the pulling process and averaged these for a large number of contacts. An oscillatory evolution of conductance is observed during the formation of the monoatomic chain suggesting a dependence on the numbers of atoms forming the chain being even or odd. This behavior is not only observed for the monovalent metal Au, as was predicted, but is also found for the other chain-forming metals, suggesting it to be a universal feature of atomic wires.     

Electronic transmission through a quantum wire by side-attached nanowires

A system of arrays of nanowires side-coupled to a quantum wire is studied. Transport through the quantum wire is investigated by using a noninteracting Anderson tunneling Hamiltonian. An analytical expression of the conductance at zero temperature is given, showing a band with alternating forbidden and allowed minibands due to the discrete structure of the nanowires. A generalization of the odd–even parity symmetry is found in this system, whose conductance exhibits a forbidden miniband in the center of the band for an odd number of sites in the nanowires, while shows an allowed band for an even number.     

Density functional investigation of structural and electronic properties of small bimetallic silver–gold clusters

Structural and electronic properties of bimetallic silver–gold clusters up to eight atoms are investigated by the density functional theory using Wu and Cohen generalized gradient approximation functional. By substitution of Ag and Au atoms, in the optimized lowest energy structures of pure gold and silver clusters, we determine the ground state conformations of the bimetallic silver–gold ones. We reveal that Ag atoms prefer internal positions whereas Au atoms prefer exposed ones favoring charge transfer from Ag to Au atoms. For each size and composition, binding energy, HOMO–LUMO gap, magnetic moment, vertical ionization potential, electron affinity and chemical hardness were calculated. On increasing the size of the cluster by varying number of Ag atoms with fixed number of Au ones, vertical ionization potential and electron affinity show obvious odd–even oscillations consistent with the pure Ag and Au clusters. Au atoms inclusion in the cluster increases the binding energy and vertical ionization potential, indicating higher stability as the number of Au atoms grows. The variation of chemical hardness with the composition in a cluster with the same size shows peaks when the number of Ag atoms is greater than or equal to Au ones, corresponding to transition from planar to tri-dimensional structures. For clusters with even number of atoms, the peaks indicate that the clusters with the same number of Ag and Au atoms are the most stable ones. Analyzing the density of states, we found that increasing the concentration of Ag atoms affects the energy separation between the HOMO and the low lying occupied states.     

硅纳米结构晶体管中与杂质量子点相关的量子输运

在小于10 nm的沟道空间中,杂质数目和杂质波动范围变得十分有限,这对器件性能有很大的影响.局域纳米空间中的电离杂质还能够展现出量子点特性,为电荷输运提供两个分立的杂质能级.利用杂质原子作为量子输运构件的硅纳米结构晶体管有望成为未来量子计算电路的基本组成器件.本文结合安德森定域化理论和Hubbard带模型对单个、分立和耦合杂质原子系统中的量子输运特性进行了综述,系统介绍了提升杂质原子晶体管工作温度的方法.     

First-principles calculation on the conductance of ruthenium-quasi cumulene-ruthenium molecular junctions

The conductance of a family of ruthenium-quasi cumulene-ruthenium molecular junctions including different numbers of carbon atoms, both in even numbers and odd numbers, are investigated using a fully self-consistent ab initio approach which combines the non-equilibrium Green’s function formalism with density functional theory. Our calculations demonstrate that although the overall transport properties of the Ru-quasi cumulene-Ru junctions with an even number of carbon atoms are different from those of the junctions with an odd number of carbon atoms, the difference between the corresponding current-voltage (I–V) characteristics of these molecular junctions declines to lesser than 16% when the voltage goes up. In each group, the molecular junctions give a large transmission around the Fermi level since the Ru-C π bonds can extend the π conjugation of the carbon chains into the Ru electrodes, and their I–V characteristics are almost linear and independent of the chain length, illustrating potential applications as conducting molecular wires in future molecular electronic devices and circuits.      

Investigation of the hyperfine structure of Ta I-lines (IV)

The hyperfine structure of about 200 lines of the neutral tantalum atom was investigated by means of Doppler limited laser spectroscopy. From the spectra we have deduced the magnetic hyperfine interaction constants A and the electric quadrupole interaction constants B of 8 levels with even parity and 81 levels with odd parity. Further, we have discovered 24 new levels of even parity and 11 new levels of odd parity.     

Conductance oscillations in zigzag platinum chains

Using first principles simulations we perform a detailed study of the structural, electronic, and transport properties of monatomic platinum chains, sandwiched between platinum electrodes. First, we demonstrate that the most stable atomic configuration corresponds to a zigzag arrangement that gradually straightens as the chains are stretched. Second, we find that the averaged conductance shows slight parity oscillations with the number of atoms in the chain. Additionally, the conductance of chains of fixed oscillates as the end atoms are pulled apart, due to the gradual closing and opening of conductance channels as the chain straightens.     

Insights into the structures,stabilities, electronic and magnetic properties of X2Aun (X = La,Y, and Sc; n = 1–9) clusters: comparison with pure gold clusters

A systematic study of the X₂Au_n (X = La, Y, Sc; n = 1–9) clusters are performed by using the density functional theory at TPSS level. The structures, stabilities, electronic, and magnetic properties are investigated in comparison with pure gold clusters. The results show that the transition points of the doped clusters from two-dimensional to three-dimensional structure are obviously earlier than gold clusters. The impurity X atoms tend to occupy the most highly coordinated position and form the largest probable number of bonds with gold atoms. In addition, the impurity atoms can strongly enhance the stabilities of gold clusters. It indicates that the impurity atoms dramatically affect the geometries and stabilities of the Au_n clusters. The highest occupied molecular orbital–lowest occupied molecular orbital gap, vertical ionisation potential, and chemical hardness show that the X₂Au₆ clusters have higher stabilities than the others. In La₂Au_1–9, Y₂Au_1–7, and Sc₂Au_1–4 clusters, the charges transfer from X atoms to the Au_n frames. The total magnetic moments of X₂Au_n clusters exist distinctly odd–even alternation behaviours except for La₂Au₄ and Sc₂Au₄ clusters.     

Investigation of the hyperfine structure of Ta I lines (VI)

We have classified about 200 new lines and have discovered 13 energy levels with even parity and 1 level with odd parity by means of the systematic hyperfine structure investigation of a large number of spectral lines of the neutral tantalum atom. For the new levels we deduced their angular momenta, parity and magnetic hyperfine interaction constants A as well as the electric quadrupole interaction constants B. Received 8 August 2001     

Conductance of metallic single-wall nanotubes with single magnetic impurities

Using a model of conducting cylinder with a few number of impurities on its surface, we investigate the effects of magnetic impurity scattering on the conductance of metallic single-wall carbon nanotubes. The nonlinear part of conductance, which is due to the interaction of conduction electrons with impurities, is obtained. The signature of Kondo anomaly is found in the nonlinear conductance and it is shown that its amplitude strongly depends on the position of impurities and diameter of nanotube.     

Effect of transition metal (Fe, Cu, Ni, Rh)-doped small silver chains on optics of plasmon resonances

Doping can control and tune the optical properties of current nanoalloys. In this study, the optical generation of plasmon resonance mode in pure-Ag and transition metal (Fe, Cu, Ni, Rh) single-doped Ag chains is investigated using time-dependent density functional theory. Results show that the redshift of plasmon energy appears and intensity of longitudinal mode enhances with increasing the number of Ag atoms in pure silver chains. The Ag chains doped with transition metal (TM) atom create an additional peak with a local plasmon resonance mode which is related to charge redistribution in the chain around TM atom.     

Fine splits of photon emission spectrum of hydrogen atom caused by transitions between different dressed states in intense high frequency laser field

The photon emission spectrum of the hydrogen atoms in an intense high-frequency laser pulse is simulated by using one-dimensional soft Coulomb potential. Regular fine structures appear on the two sides of both the odd and even multiples of photon energy of the laser field besides the ordinary odd harmonic peaks. It is proved that the splits of the fine structures are responsible for hyper-Raman lines and the energy spacing between the odd harmonic lines is equal to the difference in energy between the eigenstates with the same parity of the time averaged Krameters Henneberger （KH） potential. By analysing the features of the fine structures, we also verify that the so-called even order harmonics under the stabilization condition are indeed hyper-Raman lines caused by the transitions between the dressed atomic states with different values of parity.     

STM tunneling through a quantum wire with a side-attached impurity

The STM tunneling through a quantum wire (QW) with a side-attached impurity (atom, island) is investigated using a tight-binding model and the non-equilibrium Keldysh Green function method. The impurity can be coupled to one or more QW atoms. The presence of the impurity strongly modifies the local density of states of the wire atoms, thus influences the STM tunneling through all the wire atoms. The transport properties of the impurity itself are also investigated mainly as a function of the wire length and the way it is coupled to the wire. It is shown that the properties of the impurity itself and the way it is coupled to the wire strongly influence the STM tunneling, the density of states and differential conductance.     

替位杂质对低能Pt原子与Pt(111)表面相互作用影响的分子动力学模拟

采用嵌入原子方法的原子间相互作用势，通过分子动力学方法模拟了低能Pt原子与Cu，Ag，Au，Ni，Pd替位掺杂Pt(111)表面的相互作用过程，系统研究了替位原子对表面吸附原子产额、溅射产额和空位缺陷产额的影响规律，分析了低能沉积过程中沉积原子与基体表面的相互作用机理以及替位原子的作用及其影响规律.研究结果显示：替位原子的存在不仅影响着沉积能量较低时的表面吸附原子的产额与空间分布，而且对沉积能量较高时的低能表面溅射过程和基体表面空位的形成产生重要影响.替位原子导致的表面吸附原子产额、表面原子溅射以及空位形 关键词： 分子动力学 低能粒子 替位掺杂 表面原子产额 溅射 空位     

Interaction potential and selection rules in the rotational spectrum of water molecule during its collision with atoms

If water molecules are in an atmosphere of buffer monatomic gas, so that the collision frequency with atoms is much higher than the collision frequency between molecules, rotational levels of the molecule with the same angular momentum quantum number j are split into two sets with even and odd quantum numbers m′ (projection on the Oz′ axis of the molecular coordinate system). Such separation arises due to the interaction of the dipole moment of water molecule with the induced dipole on an atom during particle collision. The symmetry of the molecule-atom interaction potential allows transitions between levels of the same parity, but forbids transitions between sets. Experiments on saturation of rotational transitions in a rarefied gas mixture consisting of heavy water and argon vapors are interpreted. These experiments confirm the assumption that rotational levels of the water molecule are indeed separated into two sets due to the interaction of the molecule with the environment.     

Kinetics of the diffusion of an impurity atom on a fcc(111) surface

An analytical study of the migration of an embedded impurity atom over a solid surface under the influence of the diffusion of vacancies is performed. The case of small surface coverages of both vacancies and impurity atoms is considered. It is shown that the realization of multiple collisions of a single impurity atom with vacancies imparts a Brownian character to its motion. At long times, the dependence of the mean square displacement on the time differs little from the linear, whereas the spatial density distribution is close to the Gaussian, features that makes it possible to introduce a diffusion coefficient. For the latter, an analytical expression is derived, which differs from the product of the diffusion coefficient of vacancies and their relative concentration only by a numerical factor. The dependence of the diffusion coefficient of an impurity atom on the ratio of the frequency of its jumps to the frequency of jumps of vacancies is analyzed. In the kinetic mode, when the frequency of jump ω of the imurity atom is small, the diffusion coefficient of the impurity depends linearly on ω, whereas in the opposite case, a saturation occur and its dependence on the frequency of jumps of the impurity atom disappears.