A Haldane-Anderson Hamiltonian model for hyperthermal hydrogen scattering from a semiconductor surface.
Xuexun Lu1, Nils Hertl1,2, Sara Oregioni3
1Department of Chemistry, University of Warwick, Gibbet Hill Road, CV4 7AL Coventry, United Kingdom.
The Journal of Chemical Physics
|January 13, 2026
Summary
Hydrogen atom scattering on semiconductor surfaces shows energy transfer only above the bandgap. New simulations reveal independent-electron surface hopping captures this nonadiabatic energy dissipation, unlike simpler models.
Area of Science:
- Surface Science
- Quantum Dynamics
- Computational Chemistry
Background:
- Atom-surface collisions with metals cause electronic excitations and energy dissipation.
- Mixed quantum-classical methods like electronic friction model nonadiabatic energy loss.
- Hydrogen scattering on semiconductors shows energy transfer dependent on projectile kinetic energy exceeding the bandgap, a phenomenon not explained by electronic friction.
Purpose of the Study:
- To parameterize a Haldane-Anderson model for hydrogen atom scattering on Ge(111)c(2 × 8).
- To simulate nonadiabatic energy dissipation using first-principles methods.
- To compare simulation results with experimental observations and validate computational approaches.
Main Methods:
- First-principles parameterization of a Haldane-Anderson Hamiltonian model.
- Independent-electron surface hopping and Ehrenfest dynamics simulations.
- Numerically exact quantum-dynamical simulations using the hierarchical equation of motion approach.
Main Results:
- Mean-field dynamics showed minimal nonadiabatic energy loss, independent of initial kinetic energy.
- Independent-electron surface hopping simulations qualitatively reproduced experimental findings.
- Nonadiabatic energy dissipation was observed only when the initial kinetic energy surpassed the semiconductor's bandgap.
Conclusions:
- Independent-electron surface hopping is a suitable method for studying nonadiabatic energy dissipation in hydrogen-semiconductor scattering.
- The bandgap plays a crucial role in enabling nonadiabatic energy transfer during hyperthermal atom-surface collisions.
- This study bridges theoretical modeling and experimental observations for gas-surface dynamics on semiconductors.
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