Related papers: Pair and Many-body Interactions Between Ligated Au…
The structure of the tilted phase of monolayer-protected nanoparticles is investigated by means of a simple Ginzburg-Landau model. The theory contains two dimensionless parameters representing the preferential tilt angle and the ratio…
We present a quantitative exploration, combining experiment and simulation, of the mechanical and electronic properties, as well as the modifications induced by an alkylthiolated coating, at the single NP level. We determine the response of…
Phase-formation of surface alloying by spinodal decomposition has been studied for the first time at an electrified interface. For this aim Zn was electrodeposited on Au(111) from the ionic liquid AlCl3-MBIC (58:42) containing 1 mM Zn(II)…
The synthesis of metallic nanoparticle assemblies is nowadays well-controlled, such that these systems offer the possibility of controlling light at a sub-wavelength scale, thanks, for instance, to surface plasmons. Determining the energy…
Molecular dynamics computer simulations have been conducted on neat liquid methanol, using three different united atom (three site) interatomic potentials: TraPPE [J. Phys. Chem. B 105, 3093 (2001)], UAM-I [J. Mol. Liq. 323, 114576 (2021)]…
Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications, thanks to their enhanced catalytic, optical, and magnetic properties, which are often better than their monometallic…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…
Using nanometer spatial resolution electron-energy loss spectroscopy (EELS), energy dispersive X-ray spectroscopy (EDS), and cathodoluminescence (CL) mapping, we demonstrate that Au alloys containing a poor plasmonic metal (Pd) can…
The $^1S_0$-pairing gap in semi-infinite nuclear matter is evaluated microscopically using the effective pairing interaction recently found explicitly in the coordinate representation starting from the separable form of the Paris…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
The Al-Au binary diffusion couple is a classic example of the system exhibiting Kirkendall voiding during interdiffusion. We demonstrate that this effect, which is a major reason for failures of the wire bonds in microelectronics, can be…
Using a recently-proposed mathematical model for intercalation dynamics in phase-separating materials [Singh, Ceder, Bazant, Electrochimica Acta 53, 7599 (2008)], we show that the spinodal and miscibility gaps generally shrink as the host…
The molecular dynamics study of fragmentation in peripheral $^{197}$Au +$^{197}$Au collisions at 35 MeV/nucleon is presented to probe the nuclear matter compressibility in low density regime. The yields of different fragment species,…
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…
We derive density-dependent corrections to the in-medium nucleon-nucleon interaction from the leading-order chiral three-nucleon force. To this order there are six distinct one-loop diagrams contributing to the in-medium nucleon-nucleon…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
Passivation effect of heterogeneous Au nanoparticles (AuNPs) on the nonuniform structure changes of amorphous SiOx nanowire (a-SiOx NW) as athermally induced by focused electron beam (e-beam) irradiation is investigated in an in-situ…
Lipid membranes, the barrier defining living cells and many of their sub-compartments, bind to a wide variety of nano- and micro-meter sized objects. In the presence of strong adhesive forces, membranes can strongly deform and wrap the…
Three-nucleon forces are an essential ingredient for an accurate description of nuclear few- and many-body systems. However, implementing them directly in many-body calculations is technically very challenging. Thus, there is a need for an…
Using the relativistic all-electron density-functional calculations on the AuN (N=2-26) in the generalized gradient approximation, combined with the guided simulated annealing, we have found that the two- to three-dimensional structural…