Related papers: Modelling of Desorption from Small Metal Clusters
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Understanding flow patterns and coupled transport phenomena during evaporation of droplets loaded with colloidal particles is central to design technical applications such as organizing proteins/DNA on a solid surface. We review recent…
Deformable colloids and macromolecules adsorb at interfaces, as they decrease the interfacial energy between the two media. The deformability, or softness, of these particles plays a pivotal role in the properties of the interface. In this…
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…
We describe a simple model for the melting and optical properties of a DNA/gold nanoparticle aggregate. The optical properties at fixed wavelength change dramatically at the melting transition, which is found to be higher and narrower in…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
A systematic study of nonlocal and size effects on the energy transfer of a dipole (e.g. a molecule or a quantum dot) induced by the proximity of a metal slab is presented. Nonlocal effects are accounted for using the hydrodynamic model…
Solid-state dewetting phenomenon in silver thin films offers a straightforward method to obtain structures having controlled shape or size -this latter in principle spanning several orders of magnitudes -- with potentially strong interest…
Crystalline nanoporous molecular networks are assembled on the Ag(111) surface, where the pores confine electrons originating from the surface state of the metal. Depending on the pore sizes and their coupling, an antibonding level is…
Multipolar plasmon oscillation frequencies and corresponding damping rates for nanospheres formed of the simplest free-electron metals are studied. The possibility of controlling plasmon features by choosing the size and dielectric…
Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We…
A continuum, post-deposition mesoscopic model of a Moir\'e-regulated self-assembly of metal nanoclusters on a twisted bilayer graphene is presented. Quasi-two-dimensional nanocluster-like steady states at a low adsorbate coverage are…
The segregation behavior of the bimetallic alloys PtPd and CoCr in the case of bare surfaces and in the presence of an oxygen ad-layer has been studied by means of first-principles modeling based on density-functional theory (DFT). For both…
Metal-nanoclusters (NC), deposited by magnetron-based nanocluster source coupled with quadrupole mass filter (QMF) assembly having independent control over its size and density, are used in fabricating NC-based non-volatile memory (NVM)…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
The magnetic properties of metal-organic complexes are strongly influenced by conformational changes in the ligand. The flexibility of Fe-tetra-pyridyl-porphyrin molecules leads to different adsorption configurations on a Au(111) surface.…
The sensitive dependence of the cluster ion dissociation behavior on the elastic response of the target metal is experimentally demonstrated. Five types of metal are bombarded with cluster ions consisting of thousands of argon atoms at an…
We consider the model of random sequential adsorption, with depositing objects, as well as those already at the surface, decreasing in size according to a specified time dependence, from a larger initial value to a finite value in the large…
We discuss microscopic mechanisms of the violent dynamics following strong laser excitation of a metal cluster embedded in a rare gas matrix, taking as test case Na$_8$@Ar$_434$. This covers at least two aspects : first, it represents the…