Figure 8

Left: One of the two potential final sites for Mu (H) atom (site A) in the center of the interlayer space. The energy and HFCC value are given as a function of displacement from the minimum energy position for site A. Right: One of the two potential final sites for the H atom (site B) close to the interlayer boundary. The energy and HFCC value are given as a function of displacement from the minimum energy position for site B. Top: Position A is in the middle of the interlayer space. Position B is in a hexagonal site close to the interlayer boundary. Position B has a lower energy than A by 0.7 eV. In all cases, oxygen, silicon and magnesium atoms are represented by red, blue and brown colors, respectively. The isosurfaces of the spin density at 0.007 eV/a₀ are shown in yellow. Bottom: in all cases, the energies are plotted with squares and are visualized on the right y-axis. The HFCC values are plotted with circles and are visualized on the left y-axis. As references we include the HFCC value at the energy minimum (blue line) and the vacuum value calculated with the same program (brown line).