Related papers: First-principles atomistic Wulff constructions for…
A robust density fitting method for calculating Coulomb matrix elements over Bloch functions based on calculation of two- and three-center matrix elements of the Ewald potential is described and implemented in a Gaussian orbital basis in…
In this article, we report a theoretical analysis of a nanoelectromechanical shuttle based on a multiscale model that combines microscopic electronic structure data with macroscopic dynamics. The microscopic part utilizes a (static) density…
In this paper, optical and electronic properties of diamond shaped graphene quantum dots (DQDs) have been studied by employing large-scale electron-correlated calculations. The computations have been performed using the \pi-electron…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…
This study introduces a framework that employs Gaussian Processes (GPs) to develop high-fidelity equation of state (EOS) tables, essential for modeling material properties across varying temperatures and pressures. GPs offer a robust…
The effect of smooth shape changes of metallic nanoparticles on localized surface plasmon resonances is assessed with a boundary integral equation method. The boundary integral equation method allows compact expressions of nanoparticle…
We have studied the optical properties of metallic nanoparticles with arbitrary shape. We performed theoretical calculations of the absorption, extinction and scattering efficiencies, which can be directly compared with experiments, using…
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
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…
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…
Here we report on the formation of hybrid organic-metal composites via the incorporation of selected amino acids into the crystal lattice of single crystals of gold. We used electron microscopy, chemical analysis, and high resolution…
The finite size effects of the nanoparticles to the atomic pair distribution functions (PDF) are discussed by calculating the radial distribution functions (RDF) on nanoparticles with various shapes, such as sheet, belt, rod, tube and…
Gold selenide (AuSe) is a multilayer compound yet to be thoroughly studied. The colloidal synthesis and characterization of gold selenide nanoparticles are described, emphasizing the effect of different gold-to-selenium precursor ratios and…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
We study an effective model of microscopic facet formation for low temperature three dimensional microscopic Wulff crystals above the droplet condensation threshold. The model we consider is a 2+1 solid on solid surface coupled with high…
We describe the fundamental equations for description of electron-photon interactions in insulating nanostructures. Since the theory for the nanostructures are based on the theory for the bulk crystals, we shall describe elements of the…
Bio-conjugated nanomaterials play a promising role in the development of novel supramolecular structures, molecular machines, and biosensing devices. In this study, lipid-conjugated gold nanoparticles were synthesized and allowed to form a…
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The…