Authors
David Tománek, Steven G Louie, Che-Ting Chan
Publication date
1986/11/17
Journal
Physical review letters
Volume
57
Issue
20
Pages
2594
Publisher
American Physical Society
Description
The preferential adsorption sites, bond lengths, and vibration frequencies for H on the Pd (001) surface are determined by use of the ab initio pseudopotential local-orbital method. From the calculated total energies we derive a coverage-dependent absorption energy in very good agreement with experiment. We establish that at low coverages (θ≤ 1), H occupies fourfold hollow sites. At higher coverages (1< θ≤ 2), islands of bridge-bonded H (local coverage θ= 2) are predicted to coexist with regions of H in hollow sites.
Total citations
Scholar articles
D Tománek, SG Louie, CT Chan - Physical review letters, 1986