The convergence of chemisorption energy for hydrogen and oxygen on gold clusters is studied. Two theoretical approaches have been employed; wavefunction methods at the self-consistent-field second–order Møller–Plesset level and density functional theory and the two methods are compared. Relativistic effective core potentials exploited in the former approach were developed in this work.

Theoretical chemistry accounts

Gold clusters – Cluster preparation – Surface – Hydrogen – Oxygen – Chemisorption

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