相关论文: Early steps in the formation of the interface betw…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
While nanoalloys are of paramount scientific and practical interests, the main processes leading to their formation are still poorly understood. Key structural features in the alloy systems, including crystal phase, chemical ordering, and…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
Functionalization of nanoporous metallic materials enables the tailoring of surface chemistry and morphology in nanostructured materials, optimising their performance for electrocatalytic and sensor applications. Liquid phase chemical…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Nucleation and growth of solids from solutions impacts many natural processes and are fundamental to applications in materials engineering and medicine. For a crystalline solid, the nucleus is a nanoscale cluster of ordered atoms, which…
We present a molecular dynamics simulation scheme that we apply to study the time evolution of the self-organized growth process of metal cluster assemblies formed by sputter-deposited gold atoms on a planar surface. The simulation model…
Nanoscale step structures have attracted recent interest owing to their importance in both fundamental and applied research, for example in adsorption, in catalysis, and in directing nanowire growth. Here, we used a template-stripping…
Neuromorphic computing systems may be the future of computing and cluster-based networks are a promising architecture for the realization of these systems. The creation and dissolution of synapses between the clusters are of great…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Self-assemblies, structured via nanoparticles, show promise as materials for advanced applications, like photonic devices, electrochemical energy storage units and catalysis support. Despite observing diverse morphologies, a comprehensive…
Aluminium oxide (AlO$_\mathrm{x}$) tunnel junctions are important components in a range of nanoelectric devices including superconducting qubits where they can be used as Josephson junctions. While many improvements in the reproducibility…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
A range of percolation models of cluster systems of composites is discussed. In the models the parameters of the clusters of a substance and inner boundaries were obtained by the Monte Carlo method, and the possibility of affecting the…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
The properties and applications of metallic nanoparticles are inseparably connected not only to their detailed morphology and composition, but also to their structural configuration and mutual interactions. As a result, the assemblies often…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…