Vibrational states of the hydrogen isotopes on Pd(111)
نویسندگان
چکیده
منابع مشابه
Vibrational states for hydrogen in palladium.
Vibrational potentials for hydrogen isotopes in PdH and Pd4H are determined from first-principles total-energy calculations. The strong anharmonicity of the potential for H around octahedral sites must be taken into account beyond perturbation theory. For PdH good quantitative agreement of our calculated vibration energies with inelastic-neutron-scattering (INS) results is achieved, allowing a ...
متن کاملEnergetics and vibrational states for hydrogen on Pt(111).
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional adiabatic potential energy surface obtained from first-principles calculations. For coverages less than three quarters of a monolayer, the observed experimen...
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ژورنال
عنوان ژورنال: Surface Science
سال: 1994
ISSN: 0039-6028
DOI: 10.1016/0039-6028(94)90826-5