Related papers: Ab initio Molecular Dynamics Study of D_2 Desorpti…
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D$_2$ and silicon degrees of freedom during the desorption process. The…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
We investigate deuterium atoms adsorbed on the surface of liquid helium in equilibrium with a vapor of atoms of the same species. These atoms are studied by a sensitive optical method based on spectroscopy at a wavelength of 122 nm,…
We present classical trajectory calculations of the rotational vibrational scattering of a non-rigid methane molecule from a Ni(111) surface. Energy dissipation and scattering angles have been studied as a function of the translational…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
Molecular dynamics calculations have been performed to study the ultraviolet photodissociation of D2O in an amorphous D2O ice surface at 10-90 K, in order to investigate the influence of isotope effects on the photodesorption processes. As…
The ionization energy of D$_2$ has been determined experimentally from measurements involving two-photon Doppler-free vacuum-ultraviolet pulsed laser excitation and near-infrared continuous-wave laser excitation to yield…
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 model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface. We focus on rotational effects in the steering mechanism,…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
Analysis of lithiation and delithiation kinetics in pulse-laser-deposited crystalline thin-film silicon (Si) electrodes is presented. Data from open-circuit relaxation experiments are used in conjunction with a model based on Tafel kinetics…
In this work we have analyzed the adsorption-desorption kinetics in the framework of the lattice gas model. We have shown that the coefficients representing the transition probabilities must be carefully chosen even when they fulfill the…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
Understanding the retention and recycling of hydrogen isotopes in liquid metal plasma-facing materials such as liquid Li, Sn, and Li-Sn are of fundamental importance in designing magnetically confined fusion reactors. We perform…