Related papers: Sodium atoms and clusters on graphite: a density f…
Motivated by the recent photochlorination experiment [B. Li et al., ACS Nano 5, 5957 (2011)], we study theoretically the interaction of chlorine with graphene. In previous theoretical studies, covalent binding between chlorine and carbon…
We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na_{n}, n=2-6), as well as closed-shell cation clusters (Na_{n}^{+},…
Experiments with multiwalled carbon nanotubes and graphite as targets in a source of negative ions with cesium sputtering have shown that nanotubes with nanometer radii and micrometer length can be compared with micrometer size graphite…
Density functional theory within the generalized-gradient approximation is used to study the adsorption of the isocyanides CNH and CNCH3 on the gold (111) surface at several coverages. It is found that these molecules are highly selective…
Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238…
By merging bottom-up and top-down strategies we tailor graphene's electronic properties within nanometer accuracy, which opens up the possibility to design optical and plasmonic circuitries at will. In a first step, graphene electronic…
A large measured 2D diffusion coefficient of gold nanoclusters on graphite has been known experimentally and theoretically for about a decade. When subjected to a lateral force, these clusters should slide with an amount of friction that…
The low temperature phase diagram of $^4$He adsorbed on a single graphene sheet is studied by computer simulation of a system comprising nearly thousand helium atoms. In the first layer, two commensurate solid phases are observed, with…
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential…
Since graphene was synthesized the interest for building new 2D and 3D structures based on the carbon allotropes has been growing every day. One of these 3D structures is know as carbon schwarzites. Schwarzites consist of carbon…
This paper presents a DFT study for phosphine adsorption on a Si(001)-2$\times$1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl$_2$), and combined…
We propose a new structural model for the Si(111)-(5x2)-Au reconstruction. The model incorporates a new experimental value of 0.6 monolayer for the coverage of gold atoms, equivalent to six gold atoms per 5x2 cell. Five main theoretical…
Recent theory has demonstrated that the value of the electron-phonon coupling strength $\lambda$ can be extracted directly from the thermal attenuation (Debye-Waller factor) of Helium atom scattering reflectivity. This theory is here…
Developing new types of high-capacity and high-energy density rechargeable battery is important to future generations of consumer electronics, electric vehicles, and mass energy storage applications. Recently we reported ~ 3.5 V…
In this work we used $\textit{ab-initio}$ random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural relaxations were accelerated using a…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…
We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg…