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Structure of the Al13Co4(100) surface: Combination of surface x-ray diffraction and ab initio calculations

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Academic year: 2021

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Figure

FIG. 1. Bulk structure showing a periodic stacking of two types of atomic planes: flat (F) and puckered (P )
FIG. 3. Surface unit cell of the (almost) complete surface models considered. Co and Al atoms are represented by green and pink, respectively
FIG. 6. Structural model implemented in the fitting process, assuming equal probability for the two possible terminations (P 1 and P 2).
FIG. 7. Symmetric 11-layer-thick slabs used in the DFT calcula- calcula-tions, presenting either the P 1 or P 2 termination
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