Electronic Structure of a "Poisoned" Transition-Metal Surface
- 2 January 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 52 (1) , 61-64
- https://doi.org/10.1103/physrevlett.52.61
Abstract
The authors report self-consistent linearized-augmented-plane-wave calculations of the electronic structure perburbations induced by a catalytic "poison," S, on a Rh(001) surface, focusing particularly on their distance dependence. The S-induced charge density vanishes beyond the immediately adjacent Rh atoms. However, the Fermi-level density of states, which is not screened, and which governs the ability of the surface to respond to the presence of other species, is substantially reduced by the S even at non-adjacent sites.Keywords
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