相关论文: Fingerprints for spin-selection rules in the inter…
A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 at the (111) surface of Al. Already for the sticking curve alone, the disagreement between experiment and results of…
Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In this work, we inspect the impact of nonadiabatic spin…
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev.…
We reproduced the initial sticking probability of O$_{2}$/Al(111) by use of spin-polarized density functional theory and quantum dynamics calculations. We found a large activation barrier when the molecule is dissociatively adsorbed through…
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…
We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.…
We study the spin-dependent stereodynamics of the S + H2 -> SH + H reaction using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3A" states and singlet 1A' states. We find that the…
Complete sticking at low incidence energies and broad angular scattering distributions at higher energies are often observed in molecular beam experiments on gas-surface systems which feature a deep chemisorption well and lack early…
In this study, we investigated the physisorption mechanisms of O2, H2O, CH4, and CO2 molecules on alumina and their effect on electronic properties. We employed quantum-classical molecular dynamics simulations and the self-consistent-charge…
We present experimental evidence for spin-orbit interaction of an electron as it scatters from a neutral atom. The scattering process takes place within a Rb$_2$ ultralong-range Rydberg molecule, consisting of a Rydberg atomic core, a…
Molecular dynamics simulations are often used to study sputtering and thin film growth. Compressive stresses in these thin films are generally assumed to be caused by a combination of forward sputtered (peened) built-in particles and…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
In semiconductors, the T2* coherence time of a single confined spin is limited either by the fluctuating magnetic environment (via the hyperfine interaction), or by charge fluctuations (via the spin-orbit interaction). We demonstrate that…
Adsorption of $O_{2}$ molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of $O_{2}$ molecule on the Al(111) surface using hybrid functionals. In contrast to the…
At low temperature, information can be stored in the orientation of the localized magnetic moment of an adatom. However, scattering of electrons and phonons with the nanomagnet leads its state to have incoherent classical dynamics and might…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…
Aluminium monofluoride (AlF) is a promising candidate for laser cooling and trapping at high densities. We show efficient production of AlF in a bright, pulsed cryogenic buffer gas beam, and demonstrate rapid optical cycling on the Q…
We study the gas-surface dynamics of O2 at Ag(111) with the particular objective to unravel whether electronic non-adiabatic effects are contributing to the experimentally established inertness of the surface with respect to oxygen uptake.…