H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction

Area of Science:

• Surface science
• Physical chemistry
• Computational physics

Background:

• Electronically non-adiabatic energy transfer is crucial in atom-surface interactions.
• Molecular dynamics with electronic friction (MDEF) using the local density friction approximation (LDFA) has shown promise in modeling these phenomena.
• Accurate potential energy and electron density functions are key for reliable MDEF simulations.

Purpose of the Study:

• To compare the performance of a reduced dimensional MDEF approach with a full dimensional MDEF calculation for H atom collisions on metal surfaces.
• To evaluate the accuracy of simplified phonon coupling in MDEF simulations.
• To determine the conditions for observing subsurface hydrogen atoms in scattering experiments.

Main Methods:

• Utilized molecular dynamics with electronic friction (MDEF) at the local density friction approximation (LDFA) level.
• Implemented both full dimensional and reduced dimensional MDEF models.
• Calculated H atom energy loss distributions for collisions with a 300 K W(110) surface.

Main Results:

• Both full and reduced dimensional MDEF approaches produced remarkably similar H atom energy loss distributions.
• Average energy loss was accurately reproduced by both models, even at low surface temperatures.
• The models predicted comparable conditions for the observation of subsurface penetrating H atoms.

Conclusions:

• Reduced dimensional MDEF models offer a computationally efficient yet accurate alternative to full dimensional calculations for H atom-surface interactions.
• MDEF simulations, regardless of dimensionality, provide reliable insights into energy transfer mechanisms and subsurface penetration.
• The findings support the use of MDEF for studying atom-surface dynamics and predicting experimental outcomes.