Nature of the chemical bond of hydrogen and oxygen atoms with PT(100) surface: Quantum chemical calculation and disappearance potential spectra

摘要

Electronic structures of clean, hydrogen covered, and oxygen covered Pt(100)-(1x1) surface have been calculated. Both absorbates form surface subzones localized below the metal conduction band but overlapping partially with. Furthermore, the local density of states (LDOS) reveals a peak of the resonant state on the absorbed atom which is narrower for hydrogen than for oxygen. The comparison of LDOS on absorbed and Pt atoms shows that subzone surface states are responsible for the covalent component of the chemical bond between absorbed and platinum atoms, while resonant states make the ionic contribution. The obtained LDOS were used to calculate disappearance potential spectra. Theoretical spectra are well consistent with experimental ones.