Table 7.
Activation energies E a for forward and backward dimer and trimer self‐diffusion processes on Mg(0001) calculated with Equation (2) (PBE). The forward activation barriers for the dimer and trimer merge processes did not equal exactly 0.00 eV but were below 0.005 eV while rounding to the second decimal place.
|
Diffusin on Mg(0001) |
Path |
Pathway |
E a for [eV] |
E a rev [eV] |
|---|---|---|---|---|
|
dimer |
merge |
D0↔D1 |
0.00 |
0.49 |
|
D2↔D3 |
0.00 |
0.46 |
||
|
concerted |
CD0↔CD1 |
0.07 |
0.07 |
|
|
CD0↔CD2 |
0.01 |
0.01 |
||
|
trimer |
merge |
T0↔T1 |
0.00 |
0.64 |
|
concerted |
CT0↔CT1 |
0.02 |
0.12 |
|
|
linear |
TL0↔TL2 |
0.01 |
0.47 |
|
|
TL1↔TL2 |
0.02 |
0.46 |
||
|
interchange |
TI0↔TI1 |
0.06 |
0.17 |
|
|
TI0↔TI2 |
0.07 |
0.20 |