Scattering of a proton with the Li4 cluster: non-adiabatic molecular dynamics description based on time-dependent density-functional theory

TL;DR

This study uses time-dependent density-functional theory-based non-adiabatic molecular dynamics to analyze proton scattering on Li4 clusters, revealing charge transfer, ionization, and a unique LiH formation at high energy.

Contribution

It introduces a non-adiabatic molecular dynamics approach based on TDDFT for nanoscale proton scattering, capturing charge transfer and ionization effects.

Findings

Proton is generally scattered away at 10 eV incidence energy.

In one case, a Lithium atom captures the proton, forming LiH.

The method effectively predicts non-adiabatic processes at the nanoscale.

Abstract

We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behaviour of a proton with the Li$_4$ cluster. This technique assumes a classical approximation for the nuclei, effectively coupled to the quantum electronic system. This time-dependent theoretical framework accounts, by construction, for possible charge transfer and ionization processes, as well as electronic excitations, which may play a role in the non-adiabatic regime. We have varied the incidence angles in order to analyze the possible reaction patterns. The initial proton kinetic energy of 10 eV is sufficiently high to induce non-adiabatic effects. For all the incidence angles considered the proton is scattered away, except in one interesting case in which one of the Lithium atoms captures it, forming a LiH molecule. This theoretical formalism proves to be a powerful, effective and predictive tool for the analysis of non-adiabatic processes at the nanoscale.