Related papers: Sodium atoms and clusters on graphite: a density f…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Structure and stability of 3 nm size Ag$_{887}$, Au$_{887}$ and Ti$_{787}$ clusters deposited on graphite under soft-landing conditions ($\sim 10^{-3}- 10^0$ eV per atom) are studied by means of molecular dynamics simulations. Parameters…
The superfluid response of nanoscale size quasi-2D He-4 droplets adsorbed on a graphite substrate is investigated by computer simulations. It is found that clusters comprising as few as 7 atoms are stable at temperatures lower than < 0.15…
The energetics of transformation of a planar fragment of a graphite monolayer into a spherical cluster is studied. The path considered is that a flat cluster rolls up into a segment of a spherical shell. The energy landscape of the process…
Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…
We have experimentally studied the electronic $3p\leftarrow 3s$ excitation of Na atoms attached to $^3$He droplets by means of laser-induced fluorescence as well as beam depletion spectroscopy. From the similarities of the spectra…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Evidence of curvature effects on the interaction and binding of silver clusters on folded graphitic surfaces has been shown from both experiment and theory. Density Functional Theory (DFT) calculations within the local density and…
The fission of highly charged sodium clusters with fissilities X>1 is studied by {\em ab initio} molecular dynamics. Na_{24}^{4+} is found to undergo predominantly sequential Na_{3}^{+} emission on a time scale of 1 ps, while Na_{24}^{Q+}…
The formation of atomic nanoclusters on suspended graphene sheets have been investigated by employing a Molecular dynamics simulation at finite temperature. Our systematic study is based on temperature dependent Molecular dynamics…
Computer simulations yield evidence of superfluid behavior of nanoscale size clusters of parahydrogen adsorbed on a graphite substrate at low temperature ($T\lesssim 0.25 \text{ K}$). Clusters with a number of molecules between 7 and 12…
Quantum Monte Carlo simulations at zero temperature of a $^3$He monolayer adsorbed on graphite, either clean or preplated with $^4$He, unexpectedly point to a gas-liquid phase transition at a very low areal density of the order of…
We have experimentally studied the electronic $3p\leftarrow 3s$ excitation of Na atoms attached to $^3$He droplets by means of laser-induced fluorescence as well as beam depletion spectroscopy. From the similarities of the spectra…
We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining Quantum Mechanical with Molecular Mechanical (QM/MM) description. Full time-dependent density-functional theory is…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
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…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of…