Dynamic bonding of metallic nanocontacts: Insights from experiments and atomistic simulations

The conductance across an atomically narrow metallic contact can be measured by using scanning tunneling microscopy. In certain situations, a jump in the conductance is observed right at the point of contact between the tip and the surface, which is known as “jump to contact” (JC). Such behavior provides a way to explore, at a fundamental level, how bonding between metallic atoms occurs dynamically. This phenomenon depends not only on the type of metal but also on the geometry of the two electrodes. For example, while some authors always find JC when approaching two atomically sharp tips of Cu, others find that a smooth transition occurs when approaching a Cu tip to an adatom on a flat surface of Cu. In an attempt to show that all these results are consistent, we make use of atomistic simulations; in particular, classical molecular dynamics together with density functional theory transport calculations to explore a number of possible scenarios. Simulations are performed for two different materials: Cu and Au in a [100] crystal orientation and at a temperature of 4.2 K. These simulations allow us to study the contribution of short- and long-range interactions to the process of bonding between metallic atoms, as well as to compare directly with experimental measurements of conductance, giving a plausible explanation for the different experimental observations. Moreover, we show a correlation between the cohesive energy of the metal, its Young's modulus, and the frequency of occurrence of a jump to contact.

Nanocontacts: probing electronic structure under extreme uniaxial strains

Nanometer-sized metallic necks have the unique ability to sustain extreme uniaxial loads (about 20 times greater than the bulk material). We present an experimental and theoretical study of the electronic transport properties under such extreme conditions. Conductance measurements on gold and aluminum necks show a strikingly different behavior: While gold shows the expected conductance decrease with increasing elastic elongation of the neck, aluminum necks behave in the opposite way. We have performed first-principles electronic-structure calculations which reproduce this behavior, showing that it is an intrinsic property of the bulk band structure under high uniaxial strain.

Mechanical annealing of metallic electrodes at the atomic scale

The process of creating an atomically defined and robust metallic tip is described and quantified using measurements of contact conductance between gold electrodes and numerical simulations. Our experiments show how the same conductance behavior can be obtained for hundreds of cycles of formation and rupture of the nanocontact by limiting the indentation depth between the two electrodes up to a conductance value of approximately 5G0 in the case of gold. This phenomenon is rationalized using molecular dynamics simulations together with density functional theory transport calculations which show how, after repeated indentations (mechanical annealing), the two metallic electrodes are shaped into tips of reproducible structure. These results provide a crucial insight into fundamental aspects relevant to nanotribology or scanning probe microscopies.

Fabrication and characterization of metallic nanowires

The shape of metallic constrictions of nanoscopic dimensions (necks) formed using a scanning tunneling microscope is shown to depend on the fabrication procedure. Submitting the neck to repeated plastic deformation cycles makes it possible to obtain long necks or nanowires. Point-contact spectroscopy results show that these long necks are quite crystalline, indicating that the repeated cycles of plastic deformation act as a “mechanical annealing” of the neck.

Transport in magnetically ordered Pt nanocontacts

Pt nanocontacts, like those formed in mechanically controlled break junctions, are shown to develop spontaneous local magnetic order. Our density functional calculations predict that a robust local magnetic order exists in the atoms presenting low coordination, i.e., those forming the atom-sized neck. We thus find that the electronic transport can be spin polarized, although the net value of the conductance still agrees with available experimental information. Experimental implications of the formation of this new type of nanomagnet are discussed.

Evolution of conducting channels in metallic atomic contacts under elastic deformation

We investigate both experimentally and theoretically the evolution of conductance in metallic one-atom contacts under elastic deformation. While simple metals like Au exhibit almost constant conductance plateaus, Al and Pb show inclined plateaus with positive and negative slopes. It is shown how these behaviors can be understood in terms of the orbital structure of the atoms forming the contact. This analysis provides further insight into the issue of conductance quantization in metallic contacts revealing important aspects of their atomic and electronic structures.

Formation of a metallic contact: jump to contact revisited

The transition from tunneling to metallic contact between two surfaces does not always involve a jump, but can be smooth. We have observed that the configuration and material composition of the electrodes before contact largely determine the presence or absence of a jump. Moreover, when jumps are found preferential values of conductance have been identified. Through a combination of experiments, molecular dynamics, and first-principles transport calculations these conductance values are identified with atomic contacts of either monomers, dimers, or double-bond contacts.

Mechanical, electrical, and magnetic properties of Ni nanocontacts

The dynamic deformation upon stretching of Ni nanowires as those formed with mechanically controllable break junctions or with a scanning tunneling microscope is studied both experimentally and theoretically. Molecular dynamics simulations of the breaking process are performed. In addition, and in order to compare with experiments, we also compute the transport properties in the last stages before failure using the first-principles implementation of Landauer's formalism included in our transport package ALACANT.

Magnetic and orbital blocking in Ni nanocontacts

We address the fundamental question of whether magnetoresistance (MR) of atomic-sized contacts of nickel is very large because of the formation of a domain wall (DW) at the neck. Using ab initio transport calculations we find that, as in the case of nonmagnetic electrodes, transport in Ni nanocontacts depends very much on the orbital nature of the electrons. Our results are in agreement with several experiments in the average value of the conductance. On the other hand, contrary to existing claims, DW scattering does not account for large MR in Ni nanocontacts.

Anisotropic magnetoresistance in nanocontacts

We present ab initio calculations of the evolution of anisotropic magnetoresistance (AMR) in Ni nanocontacts from the ballistic to the tunnel regime. We find an extraordinary enhancement of AMR, compared to bulk, in two scenarios. In systems without localized states, such as chemically pure break junctions, large AMR only occurs if the orbital polarization of the current is large, regardless of the anisotropy of the density of states. In systems that display localized states close to the Fermi energy, such as a single electron transistor with ferromagnetic electrodes, large AMR is related to the variation of the Fermi energy as a function of the magnetization direction.

Ballistic spin-valves with Ni nanocontacts

Poster presented in TNT 2005 "Trends in Nanotechnology", Oviedo, Spain, 29 August-02 September, 2005.

Analysis of a metallic pedestrian bridge under dynamic human loads in pre and post reinforcement phases

The purpose of this work is to study the dynamic behavior of a pedestrian bridge in Alicante, Spain. It is a very slender footbridge with vertical and horizontal vibration problems during the passage of pedestrians. Accelerations have been recorded by accelerometers installed at various locations of the bridge. Two scenarios, in free vibration (after the passage of a certain number of pedestrians on the bridge) and forced vibration produced by a fixed number of pedestrians walking on the bridge at a certain speed and frequency. In each test, the effect on the comfort of the pedestrians, the natural frequencies of vibration, the mode shapes and damping factors have been estimated. It has been found that the acceleration levels are much higher than the allowable by the Spanish standards and this should be considered in the restoration of the footbridge.

Role of potassium orbitals in the metallic behavior of K3picene

Detailed electronic structure calculations of picene clusters doped by potassium modeling the crystalline K3picene structure show that while two electrons are completely transferred from potassium atoms to the lowest-energy unoccupied molecular orbital of pristine picene, the third one remains closely attached to both material components. Multiconfigurational analysis is necessary to show that many structures of almost degenerate total energies compete to define the cluster ground state. Our results prove that the 4s orbital of potassium should be included in any interaction model describing the material. We propose a quarter-filled two-orbital model as the most simple model capable of describing the electronic structure of K-intercalated picene. Precise solutions obtained by a development of the Lanczos method show low-energy electronic excitations involving orbitals located at different positions. Consequently, metallic transport is possible in spite of the clear dominance of interaction over hopping.

Visibility of sparkle in metallic paints

For suitable illumination and observation conditions, sparkles may be observed in metallic coatings. The visibility of these sparkles depends critically on their intensity, and on the paint medium surrounding the metallic flakes. Based on previous perception studies from other disciplines, we derive equations for the threshold for sparkles to be visible. The resulting equations show how the visibility of sparkles varies with the luminosity and distance of the light source, the diameter of the metallic flakes, and the reflection properties of the paint medium. The predictions are confirmed by common observations on metallic sparkle. For example, under appropriate conditions even metallic flakes as small as 1 μm diameter may be visible as sparkle, whereas under intense spot light the finer grades of metallic coatings do not show sparkle. We show that in direct sunlight, dark coarse metallic coatings show sparkles that are brighter than the brightest stars and planets in the night sky. Finally, we give equations to predict the number of visually distinguishable flake intensities, depending on local conditions. These equations are confirmed by previous results. Several practical examples for applying the equations derived in this article are provided.

Highly localized accelerating beams using nano-scale metallic gratings

Spatially accelerating beams are non-diffracting beams whose intensity is localized along curvilinear trajectories, also incomplete circular trajectories, before diffraction broadening governs their propagation. In this paper we report on numerical simulations showing the conversion of a high-numerical-aperture focused beam into a nonparaxial shape-preserving accelerating beam having a beam-width near the diffraction limit. Beam shaping is induced near the focal region by a diffractive optical element that consists of a non-planar subwavelength grating enabling a Bessel signature.