Temperature-dependent surface X-ray diffraction on KAg(001)-(2 × 1)

Abstract Temperature-dependent surface X-ray diffraction experiments have been performed on the K Ag (001) -(2 × 1) adsorption system. The structure is characterized by a missing-row geometry in which alternate Ag rows along [110] are missing. The K atoms reside within the large grooves coordinated by six Ag atoms at a distance of 3.44(5) A, corresponding to an effective K-radius of 2.00(5) A. Large anisotropic disorder is observed for both the K-atoms and the top-layer (“ridge”) Ag atoms. The K-atom displacements are largest in the direction along the grooves, whereas for the Ag atoms the vibrations along [110] are significantly larger. The temperature dependence of the Ag vibrations is in accordance with Debye theory for the [110] direction, but deviates from it for the [110] vibrations at high temperature. In contrast to the K-atoms, the out-of-plane vibrations of the top-layer Ag atoms are larger than the in-plane vibrations. The inclusion of anharmonic contributions to describe the Ag disorder significantly improves the fits. It is shown that if anharmonicity is neglected the interlayer contraction is overestimated ( Δd 12 d 12 only −3.2%, instead of −12.7% if anharmonicity is neglected). Due to the anharmonicity, different definitions of the atomic position arise (mean, mode and equilibrium position), which are discussed on the basis of the results.