Related papers: Metallic nanowires: multi-shelled or filled ?
The exploitation of the spin in charge-based systems is opening revolutionary opportunities for device architecture. Surprisingly, room temperature electrical transport through magnetic nanowires is still an unresolved issue. Here, we show…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Metallic nanowires are known to break into shorter fragments due to the Rayleigh instability mechanism. This process is strongly accelerated at elevated temperatures and can completely hinder the functioning of nanowire-based devices like…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
The electronic, the thermal, and the optical properties of hexagonal MgX monolayers (where X=C, N, and O) are investigated via first principles studies. Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are performed to…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
We experimentally demonstrate the active control of a plasmonic metamaterial operating in the quantum regime. A two-dimensional metamaterial consisting of unit cells made from gold nanorods is investigated. Using an external laser we…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
In radiobiological experiments, the cells can either float in suspension or adhere to the walls of the sample holder. When irradiation is performed in the presence of dose modifying agents such as gold nanoparticles (AuNPs), the different…
In this article, we report a theoretical analysis of a nanoelectromechanical shuttle based on a multiscale model that combines microscopic electronic structure data with macroscopic dynamics. The microscopic part utilizes a (static) density…
We have analyzed the expressed manifestation of the anisotropy of surface energy density in the dynamics of ultrathin nanowires, which break up into disjointed clusters when annealed below their melting temperature. The breakup process is…
Metals which can form intermetallic compounds by an exothermic reaction constitute a class of reactive materials with multiple applications. Ni-Al laminates of thin alternating layers are being considered as model nanometric metallic…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…
Plasmon mode in a silver nanowire is theoretically studied when the nanowire is placed on or near a silica substrate. It is found that the substrate has much influence on the plasmon mode. For the nanowire on the substrate, the plasmon…
A recent preprint [arxiv:1807.08572] has reported the observation of room temperature supercondutivity in a nanostructured solid composed of gold and silver nanocrystals. Given the extraordinary and exciting nature of this claim, it is…
Intermetallic compounds containing transition metals and group III-V metals tend to possess strong correlations and high catalytic activities, both of which can be enhanced via reduced dimensionality. Nanostructuring is an effective…