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Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
Hybrid Monte Carlo (MC)/molecular dynamics (MD) simulations are conducted to study the microstructures of nanocrystalline (nc) Cu/Ag alloys with various Ag concentrations. When the Ag concentration is below 50 Ag atoms/nm!, an increase in…
DNAs charge transfer and self-assembly characteristics have made it a hallmark of molecular electronics for the past two decades. A fast and efficient charge transfer mechanism with programmable properties using DNA nanostructures is…
Gold nanoparticle assemblies show a strong plasmonic response due to the combined effects of the individual nanoparticles' plasmon modes. Increasing the number of nanoparticles in structured assemblies leads to significant shifts in the…
We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…
Gold nanoclusters (AuNCs) have captured significant interest for their photoluminescent properties; however, their rapid photodynamics remain elusive while probed by ensemble-averaging spectroscopy techniques. To address this challenge, we…
Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of special interest in several applications, such as in optics, catalysis, magnetism and biomedicine. Despite wide interest in applications, the physical…
A unique property of metal nanoclusters is the "superatom" shell structure of their delocalized electrons. The electronic shell levels are highly degenerate and therefore represent sharp peaks in the density of states. This can enable…
The present paper deals with the systematic growth of plasmonic gold nanoparticles (Au NPs) on molybdenum disulphide (MoS$_2$) nanosheets as well as the effect of Au NPs on the optical and magnetic properties. The crystalline nature of the…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…
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…
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…
In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…
In addition to the self-governing properties, tiny metallic colloids are the building blocks of larger particles. This topic has been the subject of many studies. This work discusses the results of three different experiments. Attained…
We study the plasmonic properties of arrays of atomic chains which comprise noble (Cu, Ag, and Au) and transition (Pd, Pt) metal atoms using time-dependent density-functional theory. We show that the response to the electromagnetic…
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…