Related papers: First-principles atomistic Wulff constructions for…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of atomistic modeling as a tool for understanding and improving wet-chemical synthesis…
Absorption cross-section spectra for gold nanoparticles were calculated using fully quantum Stochastic Density Functional Theory and a classical Finite-Difference Time Domain (FDTD) Maxwell solver. Spectral shifts were monitored as a…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
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…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
Understanding and mastering the mechanical properties of metallic nanoparticles is crucial for their use in a wide range of applications. In this context, we use atomic-scale (Molecular Dynamics) and continuous (Finite Elements)…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…
This paper is devoted to present the results of creation of gold nanoparticles on titanium surface. We focused on the problem how to create gold nanoparticles on the titanium surface with defined particle size and distribution, which could…
Crystal morphologies are important for the design and functionality of devices based on low-dimensional nanomaterials. The equilibrium crystal shape (ECS) is a key quantity in this context. It is determined by surface energies, which are…
In this study nanoscale structure and associated energy dissipation behavior of nanoparticulates of tungsten disulphide (WS2) and nanoparticles of gold (Au) were investigated by advanced scanning probe and electron microscopy techniques.…
Having a detailed theoretical knowledge of the low-energy structure of the heavy odd-mass nucleus $^{197}$Au is of prime interest as the structure of this isotope represents an important input to theoretical simulations of collider…
Controlling the shape and structure of metallic colloids is an important topic. Here, different morphology-structures of colloidal gold particles are investigated with different process parameters in a pulse-based electron-photon and…
This chapter discusses the equilibrium crystal shape (ECS) from a physical perspective, beginning with a historical introduction to the Wulff theorem. It takes advantage of excellent prior reviews, particularly in the late 1980's, recapping…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
The shape of metal nanoparticles embedded in dielectric matrices influences the optical properties of the composite material. Swift heavy ion irradiation can induce a controllable shape transformation in gold and other metals embedded in…
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…
We report on the crystallographic structure of penta-twinned gold nanoparticles. Although gold typically exhibits a face-centered cubic (fcc) lattice, other phases have been reported in some nanoscale systems. We show that the…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…
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…