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. 2021 Sep 29;11(10):2568. doi: 10.3390/nano11102568

Table 1.

Calculated structural and energetic parameters for Au-supported planar silicene with adsorbed Fe and Co at their different coverages N: the height of the adatom over the Au plane (hMAu), the bond length between the adatom and its nearest Au atoms (dMAu), the bond length between the adatom and its nearest Si atoms in the plane (dMSi,h), the bond length between the adatom and the underneath Si atom (dMSi,v), thickness of the silicene/Au structure defined as the difference between the largest and smallest z coordinates of Si and Au atoms (Δz), the binding energy of adatoms on silicene/Au (Eb), charge transferred from silicene to adatom (ΔρM), total magnetic moment of the system (μtot) in units of Bohr magneton (μB).

Atom N (%) hMAu (Å) dMAu (Å) dMSi,h (Å) dMSi,v (Å) Δz (Å) Eb (eV) ΔρM (e) μtot (μB)
Fe 2.0 0.87 2.64 2.32 2.12 3.15 6.246 0.33 0.00
3.1 1.10 2.64 2.26 2.18 2.74 5.722 0.35 0.00
5.6 1.03 2.64 2.27 2.16 2.75 5.509 0.37 0.00
12.5 1.09 2.64 2.27 2.18 2.76 5.530 0.34 0.00
50.0 1.52 2.81 2.37 2.29 2.44 4.925 0.02 2.18
Co 2.0 1.09 2.62 2.27 2.17 2.89 6.922 0.48 0.00
3.1 1.23 2.64 2.23 2.22 2.84 6.443 0.58 0.00
5.6 1.14 2.64 2.25 2.18 2.76 6.256 0.58 0.00
12.5 1.16 2.64 2.27 2.20 2.77 6.164 0.52 0.00
50.0 1.50 2.81 2.37 2.22 2.35 5.507 0.32 0.24