English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

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

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