Abstract:The ground state structures of Gen (n = 2–5) clusters and their adsorption energy values with single water molecule were calculated using density functional theory. We also investigated the reaction pathways between Gen (n = 2–5) clusters and single water molecule. Based on molecular orbital and natural population analysis (NPA) figures, it was found that the O atom in H2O binds to the Gen (n = 2–5) clusters to form GenO (n = 2–5) and releases hydrogen. Notably, the Ge2 cluster exhibited the most efficient int… Show more
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