Hydrogen-Induced Reconstruction of Cu(100): Two-Dimensional and One-Dimensional Structures of Surface Hydride

Abstract

Adsorption of atomic hydrogen has a remarkable influence on the structure and morphology of the Cu(100) surface. We have examined two specific situations; the well-known reconstructed p(2 × 2)-H surface and a one-dimensional (6 × 1)-H surface resembling the stripe reconstruction observed in an electrochemical environment. High resolution electron energy loss spectroscopy and density functional calculations show that the H atoms occupy only surface sites and that H bonding in induced 3-fold Cu surface hollow sites is a structural key element. The calculations support a transient scenario in which H absorption in subsurface sites is a critical intermediate step in the reconstruction of the Cu surface. We find clear evidence in terms of characteristic properties, like the H–Cu bond lengths and the dipole excited vibrational mode spectra, that these structures consist of two-dimensional and one-dimensional structures of surface hydride.