Related papers: Metallic nanoparticles meet Metadynamics
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
Meta-atoms, nano-antennas, plasmonic particles and other small scatterers are commonly modeled in terms of their modes. However these modal solutions are seldom determined explicitly, due to the conceptual and numerical difficulties in…
Structural changes induced by chemical reactions critically determine the catalytic performance and mechanism. However, precise tracking of the three-dimensional (3D) atomic structural evolution of individual bimetallic nanocatalysts…
Applying the analytical closed-form solutions of the 'quasi-static' potential distribution around two conjoined resonant half-cylinders with different permittivities, reported in the first part of our manuscript, here we interpret these…
We followed the collective atomic-scale motion of Na atoms on a vicinal Cu(115) surface within a time scale of pico to nano-seconds using helium spin echo spectroscopy. The well defined stepped structure of Cu(115) allows us to study the…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
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…
Spherical nanoclusters and nanoparticles are rising materials whose functional design provides many useful applications ranging from catalysis, molecular sensing, gas storage to drug targeting and delivery. Here, we develop phenomenological…
Time crystals are an eagerly sought phase of matter with broken time-translation symmetry. Quantum time crystals with discretely broken time-translation symmetry have been demonstrated in trapped ions, atoms and spins while continuously…
Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…
Nanochains of atoms, molecules and polymers have gained recent interest in the experimental sciences. This article contributes to an advanced mathematical modeling of the mechanical properties of nanochains that allow for heterogenities,…
Morphology and its stability are essential features to address physicochemical properties of metallic nanoparticles. By means of Molecular Dynamics based simulations we show a complex dependence on the size and material of common structural…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
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…
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
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…
Precious metal alloys enables new possibilities to tailor materials for specific optical functions. Here we present a systematic study of the effects of a nanoscale alloying on the permittivity of Au-Ag-Cu metals at 38 different atomic…