Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surface

TL;DR

This study compares classical and quantum dynamics in hydrogen isotope scattering on W(110), revealing quantum resonance effects, diffraction influences, and isotope-dependent discrepancies at low energies.

Contribution

It introduces a detailed quantum-classical comparison for hydrogen isotopes on W(110), highlighting quantum resonance and diffraction effects not captured by classical models.

Findings

Quantum resonances significantly affect absorption probabilities.

Quantum effects dominate diffraction probabilities at low energies.

Discrepancies between classical and quantum results decrease with heavier isotopes.

Abstract

We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize the scattering process we focus on key observables, including the absorption probability and diffraction channels that we evaluate at the quasi-classical and quantum levels. The quantum dynamics reveal pronounced resonance structures in the absorption curve that we rationalize in terms of diffraction-mediated selective adsorption and focused sticking mechanisms. Diffraction probabilities for reflected trajectories exhibit strong quantum effects at low incident energies, where classical dynamics underestimate the back scattering probability. These effects become less pronounced with increasing isotope mass, from hydrogen to tritium, however discrepancies between the classical and quantum description persist at low incident energies.