Related papers: First-principles atomistic Wulff constructions for…
Metallic colloids are frequently used in industry and provide understanding of science at microns to nanometers scales along with their applicability for various technologically important applications. Present investigations deal…
In this work, the structural and magnetic properties of the gold-coated FePt nanoparticles synthesized from high-temperature solution phase are presented. The amount of gold was optimized to obtain most of the FePt particles coated. The…
Au nanoclusters are of technological relevance for catalysis, photonics, sensors, and of fundamental scientific interest owing to planar to globular structural transformation at an anomalously high number of atoms i.e. in the range 12-14.…
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
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…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the…
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…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
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…
Optical properties of polymer capped gold nanoparticles of various sizes (diameter 3-6 nm) have been studied. We present a new scheme to extract size dependent variation of total dielectric function of gold nanoparticles from measured…
We observe that gold atoms deposited by physical vapor deposition onto few layer graphenes condense upon annealing to form nanoparticles with an average diameter that is determined by the graphene film thickness. The data are well described…
Coalescence (or Growth) of tiny particles to larger particles has been an exciting and practical research topic in nanotechnology. This study deals with development of gold particles at varying precursor concentration in a custom-built…
The technology problems of fabricating different, nanometers sized gold particles in the layered composites like light-sensitive chalcogenide glass/gold nanoparticles/transparent substrate or titanium/titanium oxide/gold nanoparticles were…
We present the geometric solutions to some variational problems of statistical mechanics and combinatorics. Together with the Wulff construction, which predicts the shape of the crystals, we discuss the construction which exhibits the shape…
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…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…