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Isolated and full monolayer adsorption of various carboranethiol (C$_2$B$_{10}$H$_{12}$S) isomers on gold (111) surface have been investigated using both the standard and van der Waals density functional theoretical calculations. The effect…
In recent years, liquid metal dealloying (LMD) has emerged as a promising material processing method to generate micro and nano-scale bicontinuous or porous structures. Most previous studies focused on the experimental characterization of…
We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the…
A theoretical study of the intense-field single ionization of molecular hydrogen or deuterium oriented either parallel or perpendicular to a linear polarized laser pulse (400 nm) is performed for different internuclear separations and pulse…
Domain walls separating regions of AB and BA interlayer stacking in bilayer graphene have attracted attention as novel examples of structural solitons, topological electronic boundaries, and nanoscale plasmonic scatterers. We show that…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
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 present a thorough investigation of the electromagnetic resonant modes supported by systems of polaritonic rods placed at the vertices of canonical polygons. The study is conducted with rigorous finite-element eigenvalue simulations. To…
Fixing molecules in space is a crucial step for the imaging of molecular structure and dynamics. Here, we demonstrate three-dimensional (3D) field-free alignment of the prototypical asymmetric top molecule indole using elliptically…
Aims: We systematically explore a plausible subset of the parameter space involving effective temperatures and metallicities of the ionizing stellar sources, the effects of the hardening of their radiation by surrounding leaky HII regions…
Nanopore sensing is a key technology for single-molecule detection and analysis. Solid-state nanopores have emerged as a versatile platform, since their fabrication allows to engineer their properties by controlling size, shape, and…
Herein, we investigate the symmetry-protected toroidal dipole resonances and conditions of their excitation in a new type of electromagnetic metamaterials. These metamaterials are all-dielectric planar periodic arrays of dielectric disks…
We investigate the optical properties of layered structures with graphene at the interface for arbitrary linear polarization at finite temperature including full retardation by working in the Weyl gauge. As a special case, we obtain the…
This paper represents a detailed theoretical study of the role of the longrange magnetic dipole-dipole interaction evidenced by the ferromagnetic resonance (FMR) spectra for the ordered arrays of cubic nanoparticles. We show that the size…
Dipolar interactions support the formation of inter-site soliton molecules in a stack of quasi-1D traps. We show that the stability and properties of individual solitons, and soliton molecules in such a geometry crucially depend on the…
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…
A new methodology for the design of isophoric thinned arrays with a priori controlled pattern features is introduced. A fully analytical and general (i.e., valid for any lattice and set of weights) relationship between the autocorrelation…
The local structural distortions in polydomain ferroelectric PbTiO3/SrTiO3 superlattices are investigated by means of high spatial and energy resolution electron energy loss spectroscopy combined with high angle annular dark field imaging.…
Spatially-resolved organic functionalization of monolayer graphene is successfully achieved by combining low-energy electron beam irradiation with 1,3-dipolar cycloaddition of azomethine ylide. Indeed, the modification of the graphene…
The electronic and vibrational density of states of a semiconducting carbon nanotube in a crossed junction was investigated by elastic and inelastic scanning tunneling spectroscopy. The strong radial compression of the nanotube at the…