Related papers: Early steps in the formation of the interface betw…
We study in detail, by experimental measurements, atomistic simulations and DFT transport calculations, the process of formation and the resulting electronic properties of atomic-sized contacts made of Au, Ag and Cu. Our novel approaches to…
The understanding of inorganic reactions, especially those far from the equilibrium state, is relatively limited due to their inherent complexity. Poor understandings on the underlying synthetic chemistry have constrained the design of…
The early stage evolution of local atomic structures in a multicomponent metallic glass during its crystallization process has been investigated via molecular dynamics simulation. It is found that the initial thermal stability and earliest…
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction. However, presently often a fundamental…
We describe a scheme for the formation of globular cluster systems in early-type galaxies using a semi-analytic model of galaxy formation. Operating within a Lambda CDM cosmology, we assume that metal-poor globular clusters are formed at…
The application of hybrid composites in lightweight engineering enables the combination of material-specific advantages of fiber-reinforced polymers and classical metals. The interface between the connected materials is of particular…
We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of $\pi$-conjugated organic molecules. The model utilizes…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present…
Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…
A model for formation of helical multishell gold nanowires is proposed and is confirmed with the quantum mechanical molecular dynamics simulations. The model can explain the magic number of the helical gold nanowires in the multishell…
Quantum-mechanical molecular-dynamics simulations are carried out to explore possible precursor states of nano-polycrystalline diamond, a novel ultra-hard material produced directly from graphite. Large-scale simulation with 10^5 atoms is…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
Bulk gold is a good metal, i.e., conductor of electricity and heat, due to its delocalized electron density that can respond to extremely small external perturbations such as electric field or temperature gradient. In energy space, the…
The realization of single-molecule electronic devices, in which a nanometer-scale molecule is connected to macroscopic leads, requires the reproducible production of highly ordered nanoscale gaps in which a molecule of interest is…
Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and…
We describe a simple model for the melting and optical properties of a DNA/gold nanoparticle aggregate. The optical properties at fixed wavelength change dramatically at the melting transition, which is found to be higher and narrower in…
Advanced interface engineering provides a way to control the ground state of correlated oxide heterostructures, which enables the shaping of future electronic and magnetic nanodevices with enhanced performance. An especially promising and…