A first-principles potential energy surface for Eley{endash}Rideal reaction dynamics of H atoms on Cu(111)

Journal Article · Fri Jan 01 00:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.477836· OSTI ID:289219

Persson, M; Stroemquist, J; Bengtsson, L ^[1]; Jackson, B; Shalashilin, D V ^[2]; Hammer, B ^[3]

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1. Department of Applied Physics, Chalmers University of Technology and Goeteborg University, S-412 96 Goeteborg (Sweden)
2. Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States)
3. Institute of Physics, Aalborg University, Pontoppidanstraede 103, DK-9220 Aalborg O/st (Denmark)

We have performed first-principles total-energy calculations of low-dimensional sections of the electronically adiabatic potential energy surface (PES) that are relevant for the Eley{endash}Rideal (ER) reaction of H atoms on a rigid Cu(111) surface. These calculations were performed within density-functional theory using a plane-wave and pseudopotential method and the generalized gradient approximation for the exchange-correlation energy. The calculated energy points for various configurations of one and two atoms on the Cu(111) surface were used to construct a model PES that can be used in ER reaction dynamics calculations. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 289219
• Journal Information: Journal of Chemical Physics, Vol. 110, Issue 4; Other Information: PBD: Jan 1999
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
POTENTIAL ENERGY
COPPER
HYDROGEN
CHEMICAL REACTION KINETICS
SURFACES
ELECTRON CORRELATION
DISSOCIATION
MOLECULES