Abstract
Density functional theory calculations were performed to investigate the structural and energetic properties of trimetallic AuxPdyPtz clusters with x + y + z = 7. The possible stable geometrical configurations with their electronic states are determined. We analyze the chemical order, binding energies, vertical ionization potential, electron affinity, and HOMO-LUMO gaps as a function of the whole concentration range. The affinity of AuxPdyPtz clusters toward one O2 molecule is also evaluated in terms of the changes in geometry, adsorption energy, and charge transfer.
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