Related papers: Quantum size effect on the dissociation of O2 mole…
We report on unique electronic properties in Fe-SiO2 nanocomposite thin films in the vicinity of the percolation threshold. The electronic transport is dominated by quantum corrections to the metallic conduction of the Infinite Cluster…
Three different clusters, Si_9H_12, Si_15H_16, and Si_21H_20, are used in density-functional theory calculations in conjunction with ab initio pseudopotentials to study how the energetics of H_2 dissociativ e adsorption on and associative…
Heat transfer is a critical aspect of modern electronics, and a deeper understanding of the underlying physics is essential for building faster, smaller, and more powerful devices with an improved performance and efficiency. In such…
We introduce a simple method of an MgB2 film preparation using sequential electron-beam evaporation of B-Mg two-layer (followed by in-situ annealing) on the NbN buffered Si(100) substrate. The Transmission Electron Microscopy analyses…
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…
The chemical bonding of adsorbate molecules on transition-metal surfaces is strongly influenced by the hybridization between the molecular orbitals and the metal d-band. The strength of this interaction is often correlated with the location…
Processes that break molecular bonds are typically observed with molecules occupying a mixture of quantum states and successfully described with quasiclassical models, while a few studies have explored the distinctly quantum mechanical…
Due to its extremely short timescale, the non-equilibrium melting of metals is exceptionally difficult to probe experimentally. The knowledge of melting mechanisms is thus based mainly on the results of theoretical predictions. This work…
Chemical substitution in crystalline quantum materials is a powerful way to explore the consequences of strong spin-orbit coupling on their structural and electronic properties. In this work, we present an investigation of thin films of the…
Adsorption of CO$_2$ on a semiconductor surface is a prerequisite for its photocatalytic reduction. Owing to superior photocorrosion resistance, nontoxicity and suitable band edge positions, TiO$_2$ is considered to be the most efficient…
We numerically investigate mixtures of two interacting bosonic species with unequal parameters in one-dimensional optical lattices. In large parameter regions full phase segregation is seen to minimize the energy of the system, but the true…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
Recent experiments have demonstrated that the glass transition temperature of thin polymer films can be shifted as compared to the same polymer in the bulk, the amplitude and the sign of this effect depending on the interaction between the…
We have grown VO2 thin films by laser ablation for electronic device applications. In obtaining the thin films of the pure VO2 phase, oxygen partial pressure is a critical parameter because vanadium oxides have several phases with the…
Chemical reactions at ultracold temperatures are expected to be dominated by quantum mechanical effects. Although progress towards ultracold chemistry has been made through atomic photoassociation, Feshbach resonances and bimolecular…
Thin films of VO$_2$ on different substrates, Al$_2$O$_3$ and SiO$_2$/Si, have been prepared and characterized from room temperature up to 360 K. From the band structure in the rutile metallic phase and in the monoclinic insulating phase…
The STM induced rotation and dissociation dynamics of a single oxygen molecule on the Pt(111) surface have been finally determined by first principles calculations together with a newly developed statistical model for inelastic electron…
A detailed study of the absorbing molecular clouds towards the radio source PKS1413+135, at a redshift z=0.247, is reported. Physical conditions are derived for the molecular gas in the frame work of two models: a homogeneous multicomponent…
The quantum well states of a film can be used to sample the electronic structure of the parent bulk material and determine its band parameters. We highlight the benefits of two-dimensional film band mapping, with respect to complex bulk…
Phase transitions are key in determining and controlling the quantum properties of correlated materials. Here, by using the powerful combination of precise material synthesis and angle resolved photoelectron spectroscopy, we show evidence…