Related papers: Quantum size effect on the dissociation of O2 mole…
Here we demonstrate the controlled growth of Bi(110) and Bi(111) films on an (insulating) $\alpha$-Al$_2$O$_3$(0001) substrate by surface X-ray diffraction and X-ray reflectivity using synchrotron radiation. At temperatures as low as 40 K,…
A recent experiment(Bollmann11) suggested that bismuth forms hexagonal close packed (HCP) films on the Ni(111) surface, of heights 3, 5 and 7 layers. A quantum size effect based on free electrons was proposed in explanation. To test this…
In this paper, the atomic layer deposition (ALD) of ultra-thin films (<4 nm) of $Al_{2}O_{3}$ and $HfO_{2}$ on Au-supported monolayer (1L) $MoS_{2}$ is investigated, providing an insight on the nucleation mechanisms in the early stages of…
Due to their high kinetic inductance, highly disordered superconducting thin films are a potential hardware for the realization of compact, low-noise elements in cryoelectronic applications. However, high disorder typically results in…
A study on the NO2 gas sorption ability of amorphous Ge33Se67 coated quartz crystal microbalance (QCM) is presented. The thin films have been characterized before and after sorption/desorption processes of NO2 by energy-dispersive X-ray…
The spectacular metal-to-insulator transition of V2O3 can be progressively suppressed in thin film samples. Evidence for phase separation was observed using microbridges as a mesoscopic probe of transport properties where the same film…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
The appearance of "magic" heights of Pb islands grown on Cu(111) is studied by self-consistent electronic structure calculations. The Cu(111) substrate is modeled with a one-dimensional pseudopotential reproducing the essential features,…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
Nanoscale films play a central role in biology and osmotic separations. Their water/salt selectivity is often regarded as intrinsic property, favoring thinner membranes for faster permeation. Here we highlight and quantify a fundamental…
Epitaxial NbO2 (110) films, 20 nm thick, were grown by pulsed laser deposition on Al2O3 (0001) substrates. The Ar/O2 total pressure during growth was varied to demonstrate the gradual transformation between NbO2 and Nb2O5 phases, which was…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
We present a systematic analysis of molecular oxygen (O$_2$) adsorption trends on bimetallic PtNi clusters and their monometallic counterparts supported on MgO(100), by means of periodic DFT calculations for sizes between 25 up to 58 atoms.…
The ability of primordial gas to cool in proto-galactic haloes exposed to Lyman-Werner (LW) radiation is critically dependent on the self-shielding of H_2. We perform radiative transfer calculations of LW line photons, post-processing…
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from…
We present experimental results and theoretical simulations of the adsorption behavior of the metal-organic precursor Co2(CO)8 on SiO2 surfaces after application of two different pre-treatment steps, namely by air plasma cleaning or a…
Superconducting MgB(2) films with Tc = 38.6 K were prepared using a precursor-deposition, ex-situ post-processing approach. Precursor films of boron, ~0.5 micrometer thick, were deposited onto Al(2)O(3) (102) substrates by e-beam…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Recent experimental advances in surface science have made it possible to track the evolution of superconductivity in films as the thickness enters the nanoscale region where it is expected that the substrate plays an important role. Here,…
We have performed ab initio density functional calculations of thin Ag films on the Pd(111) surface. We have calculated the structural properties and the electronic bands of the Ag/Pd systems. There is a band gap in the electronic density…