The calculated lattice constant of graphene and metal supercell (ag, bg and am, bm), lattice strain of graphene (a% and b%), calculated average equilibrium interfacial distance (deq), binding energy (Eb) and the maximum buckling on the graphene layer are listed.
g–Ni(111) | g–Co(111) | g–Cu(111) | g–Ni(110) | g–Co(110) | g–Cu(110) | g–Ni(100) | g–Co(100) | g–Cu(100) | |
---|---|---|---|---|---|---|---|---|---|
a g (Å) | 9.784 | 9.784 | 9.784 | 4.892 | 4.892 | 4.892 | 4.892 | 4.892 | 4.892 |
b g (Å) | 9.784 | 9.784 | 9.784 | 16.947 | 16.947 | 16.947 | 16.947 | 16.947 | 12.710 |
a m (Å) | 9.666 | 9.527 | 9.968 | 4.833 | 4.763 | 4.984 | 4.833 | 4.763 | 4.984 |
b m (Å) | 9.666 | 9.527 | 9.968 | 17.086 | 16.841 | 17.621 | 16.915 | 16.672 | 12.460 |
a% | 1.221 | 2.698 | −1.846 | 1.221 | 2.698 | −1.846 | 1.221 | 2.698 | −1.846 |
b% | 1.221 | 2.698 | −1.846 | −0.814 | 0.629 | −3.825 | 0.189 | 1.649 | 2.006 |
d eq (Å) | 2.016 | 1.976 | 3.004 | 2.004 | 2.028 | 2.257 | 2.165 | 2.209 | 2.734 |
d Ref (Å) | 2.05a | 2.05a | 3.26a | 2.03b | — | — | 2.13b | — | — |
E b (eV per C) | 0.135 | 0.259 | 0.022 | 0.178 | 0.221 | 0.017 | 0.175 | 0.162 | 0.028 |
E Ref (eV per C) | 0.125a | 0.160a | 0.033a | 0.209b | — | — | 0.180b | — | — |
Buckling (Å) | 0.0010 | 0.0102 | 0.0006 | 0.2016 | 0.3694 | 0.1192 | 1.0178 | 1.2743 | 0.8924 |
BucklingRef (Å) | 0.00a | — | — | 0.29b | — | — | 0.69b | — | — |