Theoretical study of stimulated desorption of protons from transition metal surfaces
The mechanism for near-threshold photon-stimulated desorption (PSD) and electron-stimulated desorption (ESD) is examined theoretically using finite cluster, quantum chemical techniques to model the interaction of a hydrogen atom with a metal surface. Configuration interaction calculations on clusters modeling both the <100> and <111> faces of an fcc crystal yield a consistent picture of the process. A band of strongly repulsive states which asymptotically dissociate to ions is found to lie approx.25 eV above the ground state. This excitation energy is consistent with the threshold observed in ESD and PSD experiments on the <100> surfaces of Ni and Pd. The states of this band all involve double excitations from the metal--hydrogen bonding orbitals.
- Research Organization:
- Sandia National Laboratories, Livermore, California 94550
- OSTI ID:
- 5532804
- Journal Information:
- J. Vac. Sci. Technol.; (United States), Journal Name: J. Vac. Sci. Technol.; (United States) Vol. 20:3; ISSN JVSTA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
BAND THEORY
CHEMICAL BONDS
CONFIGURATION INTERACTION
DESORPTION
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY GAP
ENERGY LEVELS
ENERGY RANGE
EV RANGE
EV RANGE 10-100
EXCITED STATES
HYDROGEN
MECHANICS
METALS
NICKEL
NONMETALS
PALLADIUM
PHOTOELECTRON SPECTROSCOPY
PLATINUM METALS
QUANTUM MECHANICS
SORPTIVE PROPERTIES
SPECTROSCOPY
SURFACE PROPERTIES
TRANSITION ELEMENTS