Related papers: Modelling of Desorption from Small Metal Clusters
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
We investigate the magnetic properties of small transition metal clusters using a simple statistical model, which requires some input data from ab initio spin-density functional calculations. In our study we consider a thermodynamically…
We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76…
A specific absorption rate of a dilute assembly of various random clusters of iron oxide nanoparticles in alternating magnetic field has been calculated using Landau- Lifshitz stochastic equation. This approach simultaneously takes into…
This paper presents a new defect model for the mixed mobile ion effect. The essential physical concept involved is that simultaneous migration of two unlike mobile ions in mixed ionic glass is accompanied by expansion or contraction of the…
We study the role of collective surface excitations in the electron relaxation in small metal particles. We show that the dynamically screened electron-electron interaction in a nanoparticle contains a size-dependent correction induced by…
Low-energy deposition of neutral Pd_N clusters (N=2-7 and 13) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive "funnel" created by…
Enhanced optical absorption of molecules in the vicinity of metallic nanostructures is key to a number of surface-enhanced spectroscopies and of great general interest to the fields of plasmonics and nano-optics. Yet, experimental access to…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
We develop a microscopic model for fluorescence of a molecule (or semiconductor quantum dot) near a small metal nanoparticle. When a molecule is situated close to metal surface, its fluorescence is quenched due to energy transfer to the…
We enumerate all local minima of the energy landscape for model rigid adsorbates characterized by three or four equivalent binding sites (e.g., thiol groups) on a close-packed (111) surface of a face-centered-cubic crystal. We show that the…
This report presents a systematic understanding of the nature behind the unusual behavior of a nanosolid, and a surface as well, in mechanics, thermodynamics, acoustics, optoelectronics, magnetism, dielectrics, atomic diffusivity and…
We compare the density functional theory (DFT) results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange-correlation functionals and…
Surface plasmons on metals can concentrate light into sub-nanometric volumes and on these near atomic length scales the electronic response at the metal interface is smeared out over a Thomas-Fermi screening length. This nonlocality is a…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
A theory for the averaged optical characteristics of an ensemble of metal nanoparticles with different shapes has been developed. The theory is applicable both for the nanoparticle size at which the optical conductivity of the particle is a…
Thermally stimulated process such as evaporation, phase transition, or solid-liquid transition of a solid consumes each a certain portion of the solid cohesive energy that is the sum of bond energy over all the coordinates of all the…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
Proximity of the metal nanoparticles enhance the plasmonic coupling and shifts the resonance. This article presents a numerical study of the photothermal effect in aggregates of small gold nanorods considering the ordered as well as random…