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The change in refractive index around plasmonic nanoparticles upon binding to biomolecules is routinely used in localized surface plasmon resonance (LSPR) based biosensors and in bio-sensing platforms. In this study, the plasmon sensitivity…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
Near-critical binary mixtures containing ionic solutes near a charged wall preferentially adsorbing one component of the solvent are studied. Within the Landau-Ginzburg approach extended to include electrostatic interactions and the…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…
Anion exchange at positively charged interfaces plays an important role in a variety of physical and chemical processes. However, the molecular scale details of these processes, especially with heavy and large anionic complexes, are not…
The interplay between laser parameters and liquid environments dictates the outcome of femtosecond laser-induced nanoparticle modification. We present a study of gold and iron oxide nanoparticles in water and a water-acetone mixture,…
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…
Combined gold and silicon nano-system has spurred tremendous interest in the scientific community due to its application in different metal-semiconductor electronic devices and solar driven water splitting cells. Silicon, fabricated on gold…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
Electrical image potentials can be important in small spaces, such as nanoscale pores in porous electrodes, which are used in capacitive desalination and in supercapacitors. It will be shown here that inside pores in porous metallic…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
Bimetallic plasmonic nanoparticles enable tuning of the optical response and chemical stability by variation of the composition. The present numerical simulation study compares Ag-Au alloy, Ag@Au core-shell, and Au@Ag core-shell bimetallic…
Using density functional theory, we examine a nitrogen-doped anionic golden cage (NAu$_{16}^-$). For the exohedral adsorption that is more stable than the endohedral doping, the bridge and hollow sites have larger binding energies than the…
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 present classical molecular dynamics calculations of the behavior of copper and gold nanoparticles on a graphene sheet, sheared with a constant applied force $F_{\rm a}$. The force $F_{\rm s}$ acting on the particle from the substrate…
We present a Scanning Tunneling Microscopy (STM) investigation of gold deposited at the magnetite Fe3O4(001) surface at room temperature. This surface forms a reconstruction with (\surd2\times\surd2)R45{\deg} symmetry, where pairs of Fe and…
The solvation process of an alkali ion (Na$^+$, K$^+$, Rb$^+$, Cs$^+$) inside a superfluid $^4$He$_{2000}$ nanodroplet is investigated theoretically using liquid $^4$He time-dependent density functional theory at zero temperature. We…
A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…
We report on the high-pressure optical and mechanical properties of penta-twinned gold nanoparticles (PT-AuNPs) of different geometries: decahedra, rods and bipyramids. Our results show that, unlike single-crystal (SC-AuNPs), PT-AuNPs…
NO molecules adsorbed on a Pt(111) surface from dipping in an acidic nitrite solution are studied by near edge X-ray absorption fine structure spectroscopy (NEXAFS), X-ray photoelectron spectroscopy (XPS), low energy electron diffraction…