Effect of hydrogen on the atomic structure of Pd(001)

Abstract

The atomic structures of clean and hydrogen-adsorbed Pd(001) are investigated by low energy electron diffraction (LEED) I/V analysis. Clean Pd(001) shows little surface relaxation in sharp contrast to previous reports. Adsorbing 1 monolayer of hydrogen on Pd(001), we observe sizable expansion of the interlayer spacing of the first two surface layers, $d_{12}$ by 4.7% of the corresponding one of bulk Pd. Both experimental observations are in excellent agreement with the predictions of recent {\it ab initio} calculations. A series of experiments with varying coverages of hydrogen adsorbed on Pd(001), reveals that $d_{12}$ monotonically increases with the increasing coverage. Such an observation strongly supports the contention that the previous observation of expanded $d_{12}$ in clean Pd(001) results from contamination of the surface by residual hydrogen.