Table 1 Calculated lattice parameter a and the deviation Δ of the lattice parameter with respect to the observed value for various gold compounds and crystal structures. For the gold carbide structures, in addition the cohesive energy with respect to bulk gold and graphite is given
Structure | Compound | a (Å) | Δ (%) | Ecoh (eV/atom) |
|---|---|---|---|---|
ZnS | AuC | 4.93 | 4.1 | 1.88 |
AuN | 4.98 | 5.1 | 2.17 | |
AuO | 5.11 | 7.9 | 2.71 | |
AuSi | 5.58 | 17.8 | - | |
NaCl | AuC | 4.67 | −1.4 | 2.09 |
AuN | 5.67 | −1.4 | 2.13 | |
AuO | 4.76 | 0.5 | 2.58 | |
AuSi | 5.25 | 10.8 | - | |
CaF2 | AuC2 | 5.19 | 9.5 | 2.73 |
AuN2 | 5.14 | 8.5 | 2.74 | |
AuO2 | 5.18 | 9.3 | 3.39 | |
AuSi2 | 5.90 | 24.5 | - |
