Fig. 5: SXRD simulations.

a Non-equivalent fractional order surface x-ray diffraction reflections of the (3 × 3) superstructure. The measured and simulated structure factor amplitudes (using the SA-DPC geometry) are shown by the area of the red and black half circles respectively. Experimental data, including standard deviation error bars, are taken from Leandri et al. (ref. ⁴⁰). The conventional LEED (1 × 1) reciprocal surface cell is indicated. b–g Rod profiles for fractional and integer order reflections. The indices are given with respect to the non-reconstructed unit cell. Measured and simulated structure factor values are shown by the red dots and the black solid lines, respectively. The reciprocal lattice units (r. l. u.) for the (h, k, l) indices correspond to the Ag(001) surface unit cell (a = b = 0.2889, c = 0.4085). Source data are provided as a Source Data file.