Orbital Kondo effect in cobalt-benzene sandwich molecules

We study a Co-benzene sandwich molecule bridging the tips of a Cu nanocontact as a realistic model of correlated molecular transport. To this end we employ a recently developed method for calculating the correlated electronic structure and transport properties of nanoscopic conductors. When the molecule is slightly compressed by the tips of the nanocontact the dynamic correlations originating from the strongly interacting Co 3d shell give rise to an orbital Kondo effect while the usual spin Kondo effect is suppressed due to Hund's rule coupling. This nontrivial Kondo effect produces a sharp and temperature-dependent Abrikosov-Suhl resonance in the spectral function at the Fermi level and a corresponding Fano line shape in the low bias conductance.     

Fractional quantum conductance values in Au nanoelectrodes due to hydrogen adsorption

Hydrogen adsorption in gold nanocontact electrodes in electrochemical solution is experimentally discerned. This is performed with gold nanocontact conductance histograms in an electrochemical environment in which both the electrochemical potential and the electrolyte type are varied. Different salts, acids, and hydrogen peroxide electrolytes are studied. Salts and acids exhibit at negative electrochemical potentials different fractional quantum conductance histograms peaks associated to extra stable structures due to H adsorption while these peaks do not appear for H₂O₂ where electron transfer between solution and electrodes occurs without hydrogen formation or hydrogen adsorption on the gold electrode.     

From favorable atomic configurations to supershell structures: a new interpretation of conductance histograms.

Simulated minimum cross-section histograms of breaking Al nanocontacts are produced using molecular dynamics. The results allow a new interpretation of the controverted conductance histogram peaks based on preferential geometrical arrangements of nanocontact necks. As temperature increases, lower conductance peaks decrease in favor of broader and higher conductance structures. This reveals the existence of shell and supershell structures favored by the increased mobility of Al atoms.     

Electronic structure of metal-semiconductor nanojunctions in gold CdSe nanodumbbells

The electronic properties of metal-semiconductor nanojunctions are investigated by scanning tunneling spectroscopy of gold-tipped CdSe rods. A gap similar to that in bare CdSe nanorods is observed near the nanodumbbell center, while subgap structure emerges near the metal-semiconductor nanocontact. This behavior is attributed to the formation of subgap interface states that vanish rapidly towards the center of the rod, consistent with theoretical predictions. These states lead also to modified Coulomb staircase, and in some cases to negative differential conductance, on the gold tips.     

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.     

Theoretical study of conductance in stretched monatomic nanowires

Recent experiments showed that the last, single channel conductance step in monatomic gold contacts exhibits significant fluctuations as a function of stretching. From simulations of a stretched gold nanowire linked to deformable tips, we determine the distribution of the bond lengths between atoms forming the nanocontact and analyze its influence on the electronic conductance within a simplified single channel approach. We show that the inhomogeneous distribution of bond lengths can explain the occurrence and the 5% magnitude of conductance fluctuations below the quantum conductance unit g₀=2e²/h.     

Jahn-Teller distortions and the supershell effect in metal nanowires

A stability analysis of metal nanowires shows that a Jahn-Teller deformation breaking cylindrical symmetry can be energetically favorable, leading to stable nanowires with elliptic cross sections. The sequence of stable cylindrical and elliptical nanowires allows for a consistent interpretation of experimental conductance histograms for alkali metals, including both the electronic shell and supershell structures. It is predicted that for gold, elliptical nanowires are even more likely to form since their eccentricity is smaller than for alkali metals. The existence of certain metastable superdeformed nanowires is also predicted.     

Conductance fluctuation and degeneracy in nanocontact between a conductive AFM tip and a granular surface under small-load conditions

Conductive-tip atomic force microscope (c-AFM) has been extensively used in measuring electrical properties of surface nanostructures, but the electrical conduction in c-AFM tip-sample contacts in nanometer scale is not well understood. In the present work, we experimentally investigated the electrical properties of the nanocontact between a W₂C-coated c-AFM tip and granular gold film under small-load (∼5 nN) at ambient air conditions. We found that under a constant bias voltage (10 V), the electrical current passing through the tip-sample junction at fixed location of sample surface dramatically fluctuated and degenerated. By quantitatively estimating the mechanical and electrical aspects of the nanocontact, we explained the observed phenomena as mechanical instabilities, electron tunneling transport and atomic rearrangements at the contact junction. We think that our results are important for the realistic application of c-AFM in nanoelectronic measurement.     

Dynamic properties of a symmetric spin nanocontact

This paper describes a theoretical study, at a microscopic scale, of the properties of a symmetric magnetic nanocontact. In particular, we study a symmetric nanocontact separating two waveguide groups of semi-infinite spin ordered ferromagnetic monatomic chains. The individual and total conductance of bulk magnons of the chains, scattering coherently at the nanocontact, and the localised density of spin states in the nanocontact domain, are calculated and analysed. The inter-atomic magnetic exchange is varied on the nanocontact to investigate the consequences of magnetic softening and hardening for the calculated properties. Transmission and reflection scattering cross sections are calculated from elements of a Landauer type scattering matrix. The results highlight the localized spin states on the nanocontact domain and their interactions with incident magnons. The results demonstrate also the magnetic and symmetry properties of the nanocontact domain.     

Surface‐enhanced Raman microscopy of hemispherical shells stripped from templates of anodized aluminum

We report on the optical characterization of plasmonic metal nanostructures representing highly ordered interconnected hemispherical gold and silver shells that can be iteratively stripped from the same embossed templates (without template degradation) made from selectively etched anodized aluminum. By performing scanning high‐resolution confocal Raman microscopy of p‐aminothiophenol and Rhodamine 6G molecules homogeneously adsorbed to samples with different radii of shell curvature, we systematically investigate the applicability of the fabricated structures for surface‐enhanced Raman spectroscopy and correlate the results with linear reflection spectroscopy. We trace the origin of strong Raman signal enhancements (average relative enhancement of up to ~120) to electromagnetic hot‐spots located in sharp grooves and crevices at hemisphere shell junctions. Copyright © 2011 John Wiley & Sons, Ltd.     

原子尺度金属纳米线的结构和性质

当物质尺度减少到几层原子时，形成超细的纳米结、纳米线、或者纳米团簇，原有凝聚态物质的结构和物理性质将不再保持，而呈现出许多令人惊奇的奇异特性。本文重点讨论直径大约3nm以下，具有足够长度的、原子结构往往不同于体材料的准一维金属纳米结构，我们称之为原子尺度金属纳米线或超细金属纳米线（也称为金属原子线）。近年来实验上已经制备和表征出在超高真空中悬挂在两个顶针尖端的Au、Pt、Cu等金属纳米线和纳米管，金属线直径达到1nm以下而长度为6nm以上。通过高分辩电子显微镜观察，它们是同轴圆管（或壳）组成的、类似纳米碳管的单壳或多壳结构，管由绕着线轴的螺旋原子绳构成。理论工作围绕这种新奇结构形态的形成机制、奇异的物理性质和可能的应用前景而同时展开。这是一个崭新的纳米世界，无论是对基础的低维物理还是未来分子电子设备的应用，都将产生深远的影响，有许多奇妙的现象正等待人们去发现。本文将对最近几年原子尺度金属纳米线研究工作的主要进展和发展趋势作一个概述，并重点介绍本组有关的具有螺旋结构的纳米线的各类新奇结构和物理性质。     

原子尺度金属纳米线的结构和性质

当物质尺度减少到几层原子时,形成超细的纳米结、纳米线、或者纳米团簇,原有凝聚态物质的结构和物理性质将不再保持,而呈现出许多令人惊奇的奇异特性。本文重点讨论直径大约3 nm以下,具有足够长度的、原子结构往往不同于体材料的准一维金属纳米结构,我们称之为原子尺度金属纳米线或超细金属纳米线(也称为金属原子线)。近年来实验上已经制备和表征出在超高真空中悬挂在两个顶针尖端的Au、Pt、Cu等金属纳米线和纳米管,金属线直径达到1 nm以下而长度为6 nm以上。通过高分辩电子显微镜观察,它们是同轴圆管(或壳)组成的、类似纳米碳管的单壳或多壳结构,管由绕着线轴的螺旋原子绳构成。理论工作围绕这种新奇结构形态的形成机制、奇异的物理性质和可能的应用前景而同时展开。这是一个崭新的纳米世界,无论是对基础的低维物理还是未来分子电子设备的应用,都将产生深远的影响,有许多奇妙的现象正等待人们去发现。本文将对最近几年原子尺度金属纳米线研究工作的主要进展和发展趋势作一个概述,并重点介绍本组有关的具有螺旋结构的纳米线的各类新奇结构和物理性质。     

Axial acoustic radiation force on an elastic spherical shell near an impedance boundary for zero-order quasi-Bessel–Gauss beam

Shell structures have increasingly widespread applications in biomedical ultrasound fields such as contrast agents and drug delivery,which requires the precise prediction of the acoustic radiation force under various circumstances to improve the system efficiency.The acoustic radiation force exerted by a zero-order quasi-Bessel-Gauss beam on an elastic spherical shell near an impedance boundary is theoretically and numerically studied in this study.By means of the finite series method and the image theory,a zero-order quasi-Bessel-Gauss beam is expanded in terms of spherical harmonic functions,and the exact solution of the acoustic radiation force is derived based on the acoustic scattering theory.The acoustic radiation force function,which represents the radiation force per unit energy density and per unit cross-sectional surface,is especially investigated.Some simulated results for a polymethyl methacrylate shell and an aluminum shell are provided to illustrate the behavior of acoustic radiation force in this case.The simulated results show the oscillatory property and the negative radiation force caused by the impedance boundary.An appropriate relative thickness of the shell can generate sharp peaks for a polymethyl methacrylate shell.Strong radiation force can be obtained at small half-cone angles and the beam waist only affects the results at high frequencies.Considering that the quasi-Bessel-Gauss beam possesses both the energy focusing property and the non-diffracting advantage,this study is expected to be useful in the development of acoustic tweezers,contrast agent micro-shells,and drug delivery applications.     

High-resolution valence band XPS studies of thin film Au–Al alloys

The Maximum Entropy Method (MEM) has been used to deconvolute the valence-band XPS spectra of thin film Au–Al alloys. The enhanced resolution allows fine changes in the electronic structures of the thin film alloys to be distinguished with the aid of the Au4f core-level spectra. This particular alloy series allows one to examine the 5d electronic interaction between gold atoms as aluminum is gradually added to the matrix. Aluminum is shown to have a much stronger quenching effect on such interactions than has been found previously for copper.     

辐射加热铝Ka吸收谱测量

 铝K_a吸收谱是诊断辐射加热等离子体温度的重要方法之一。在星光Ⅱ激光装置上，利用激光金膜相互作用产生的X光辐射加热其背侧的铝夹层样品，采用天津Ⅲ号胶片记录的PET晶体谱仪测量了不同激光和样品参数条件下的铝Ka吸收谱。实验观察到非常清晰的类氦到类氟铝离子Ka吸收谱线，采用细致组态模型开展了铝Ka吸收谱的模拟计算，模拟计算结果与实验结果符合得较好，研究结果可应用于辐射不透明度样品温度诊断。     

Proximity effect and multiple Andreev reflections in gold atomic contacts

We investigate the electronic transport properties of gold point contacts with superconducting aluminum leads. The modifications induced by the proximity effect in the quasiparticle density of states at the contact region are measured by tunnel spectroscopy. The theory of transport through multiple Andreev reflections is extended to incorporate these effects and used to determine the number and transmission coefficients of the conduction channels in the contact regime. We find that the smallest contacts, formed by one gold atom between the electrodes, contribute one single channel to the transport with variable transmission T between 0.1 and 1.     

Helical Shell Structures of Ni-A1 Alloy Nanowires and Their Electronic Transport Properties

Six kinds of Ni-A1 alloy nanowires are optimized by means of simulated annealing. The optimized structures show that the Ni-A1 alloy nanowires are helical shell structures that are wound by three atomic strands, which is very similar to the case with pure metallic nanowires. The densities of states （DOS）, transmission function T（ E）, current-voltage （I - V） curves, and the conductance spectra of these alloy nanowires are also investigated. Our results indicate that the conductance spectra depend on the geometric structure properties and the ingredients of the alloy nanowires. We observe and study the nonlinear contribution to the I-V characteristics that are due to the quantum size effect and the impurity effect. The addition of Ni atoms decreases the conductance of the Ni-A1 alloy nanowire because the doping atom Ni change the electronic band structures and the charge density distribution. The interesting statistical results shed light on the physics of quantum transport at the nano-scale.     

Polarization properties of subwavelength metallic gratings in visible light band

Optical polarization properties of aluminum, gold and aluminum/gold subwavelength metallic gratings (SWMGs) are investigated numerically in the visible light band. Their performance as polarizing beam splitters are simulated with RCWA for varied metallic materials, grating depth and incident angle. Metallic waveguide theory is applied to explain the performance difference between Au and Al grating. A new type of Al/Au bimetallic is also investigated numerically for potential applications. PACS 42.79.Dj; 42.81.Gs; 73.20.Mf     

Symmetry and electronic structure of noble-metal nanoparticles and the role of relativity

We present high resolution UV-photoelectron spectra of cold mass selected Cun-, Agn-, and Aun- with n=53-58. The observed electron density of states is not the expected simple electron shell structure, but is strongly influenced by electron-lattice interactions. Only Cu55- and Ag55- exhibit highly degenerate states. This is a direct consequence of their icosahedral symmetry, as is confirmed by density functional theory calculations. Neighboring sizes exhibit perturbed electronic structures, as they are formed by removal or addition of atoms to the icosahedron and therefore have lower symmetries. Gold clusters in the same size range show completely different spectra with almost no degeneracy, which indicates that they have structures of much lower symmetry. This behavior is related to strong relativistic bonding effects in gold, as demonstrated by ab initio calculations for Au55-.     

Effect of intense laser irradiation on the lattice stability of semiconductors and metals

The effect of intense ultrashort irradiation on interatomic forces, crystal stability, and possible melting transition of the underlying lattice is not completely elucidated. By using ab initio linear response to compute the phonon spectrum of gold, silicon, and aluminum, we found that silicon and gold behave in opposite ways when increasing radiation intensity: whereas a weakening of the silicon bond induces a lattice instability, gold undergoes a sharp increase of its melting temperature, while a significantly smaller effect is observed for aluminum for electronic temperatures up to 6 eV.