Related papers: Self-assembled Pt nanowires on Ge(001): Relaxation…
Confinement has been suggested as a tool to tune the self-assembly properties of nanoparticles, surfactants, polymers and colloids. In this way, we explore the phase diagram of Janus nanoparticles using Molecular Dynamics simulations. The…
By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…
Experimental observations of the growth of more than one monolayer of Ge on Si(001) show a progression of effects beyond the (2xN) reconstruction which is seen at submonolayer coverages: a reduction in the value of N with coverage;…
The combination of core/shell geometry and band gap engineering in nanowire heterostructures can be employed to realize systems with novel transport and optical properties. Here, we report on the growth of InAs/InP/GaAsSb core-dual-shell…
We have carried out first-principles calculations of Be(0001) thin films to study the oscillatory quantum size effects exhibited in the surface energy, work function, and binding energy of the atomic hydrogen monolayer adsorption. The…
We consider the different structures that a magnetic nanowire adsorbed on a surface may adopt under the influence of external magnetic or electric fields. First, we propose a theoretical framework based on an Ising-like extension of the 1D…
The self-organization of a chemi-sorbed mono-layer is studied as a two dimensional ordering process in presence of surface stress. As proved previously for a single phase separation, a steady surface state is yielded from the competition…
The effects of isolated residual-gas adsorbates on the local electronic structure of the Dy(0001) surface were spatially mapped by scanning tunneling microscopy and spectroscopy at 12 K. Less than 15 A away from an adsorbate, a strong…
We report on the structure and adsorption properties of Pd$_n$ ($n=1-4$) clusters supported on the rutile TiO$_2$ (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
A single nanoparticle (NP) mass spectrometry method was used to measure sublimation rates as a function of nanoparticle temperature (TNP) for a number of individual graphite and graphene NPs. Initially, the NP sublimation rates were ca. 400…
We propose a simple and solvable mean-field model of the scattering of transverse optic modes by Polarized Nano Regions (PNR) in the paraelectric phase of relaxor ferroelectrics. The PNR is assumed to be a ferroelectric sphere embedded in…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
The discovery of the Fe pnictide superconductors generated great interest as the structure consists of planes of a magnetic material quite similar to the cuprate superconductors. Fe(Te0.5Se0.5) is a particularly simple system whose planes…
Degeneracy and symmetry have a profound relation in quantum systems. Here, we report gate-tunable subband degeneracy in PbTe nanowires with a nearly symmetric cross-sectional shape. The degeneracy is revealed in electron transport by the…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…
We present the results of the modelling of CO adsorption and catalytic CO oxidation on inhomogeneous Pt(100) surfaces which contain structurally different areas. These areas are formed during the CO-induced transition from a reconstructed…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
In correlated electron systems such as cuprate superconductors and colossal magnetoresistive (CMR) oxides there is often a tendency for a nanoscale self-organization of electrons that can give rise to exotic properties and to extreme…
Self-assembled GaN nanowires are typically grown on Si substrates with convenient nucleation layers. Light-emitting devices based on arrays of GaN nanowires require that the nucleation layer is electrically conductive and optically…