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

Journal article, 2014

Adsorption of atomic hydrogen has a remarkable influence on the structure and morphology of the Cu(I00) surface. We have examined two specific situations; the well-known reconstructed p(2 x 2)-H surface and a one-dimensional (6 X 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.