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• W1976989359 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." @default.
• W1976989359 created "2016-06-24" @default.
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• W1976989359 date "2012-05-01" @default.
• W1976989359 modified "2023-09-30" @default.
• W1976989359 title "Scattering of a proton with the Li4 cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory" @default.
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• W1976989359 doi "https://doi.org/10.1016/j.chemphys.2011.07.005" @default.
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