Table 4.
Calculated (PBE/BEEF‐vdW) and theoretical reference dimer interaction energies E int of two Mg adatoms adsorbed on (6×6) Mg(0001). E int was calculated with Equation (3) and the adatoms were initially placed at positions 0 & x. For the BEEF‐vdW functional, the calculated standard deviation of the dimer interaction energy E int is given in parenthesis.
|
Position |
E int [eV] for Mg(0001) |
|||
|---|---|---|---|---|
|
|
this work |
other work |
||
|
|
PBE |
BEEF‐vdW |
PBE |
Ref. |
|
0 & 1 |
−0.51 |
−0.40 (0.13) |
−0.50 |
[22,30] |
|
0 & 2 |
−0.05 |
−0.02 (0.12) |
– |
– |
|
0 & 3 |
−0.04 |
0.00 (0.09) |
– |
– |
|
0 & 4[a] |
−0.54 |
−0.43 (0.11) |
−0.05 |
[30] |
|
0 & 5 |
−0.03 |
0.01 (0.13) |
– |
– |
|
0 & 6 |
−0.54 |
−0.43 (0.11) |
−0.50 |
[22] |
|
0 & 7[a] |
−0.54 |
−0.43 (0.11) |
– |
– |
|
0 & 8 |
−0.04 |
−0.01 (0.08) |
– |
– |
[a] Not stable; transition into fcc‐hcp configuration (Figure 4b); second atom moves to position 6.