Table 1.
Reaction and activation energy (eV) for some silanes
SiH4 → SiH2+H2 |
Si2H4 → 2SiH2 | Si2H6 → SiH4 + SiH2 | Si2H6 → Si2H4 + H2 |
|||||
Method | Erxn | Esp | Erxn | Erxn | Erxn | Esp1 | Esp2 | ΔΔE |
PBE | −2.56 | 2.21 | −3.06 | −2.58 | −2.09 | 3.29 | 2.07 | 0.21 |
PBE-SIC | −2.87 | 3.35 | −2.68 | −2.73 | −2.92 | 4.32 | 3.20 | 0.56 |
Hartree–Fock | −2.63 | 3.22 | −2.17 | −2.24 | −2.70 | 4.56 | 3.04 | 0.36 |
PBE-SIC/2 | −2.70 | 2.69 | −2.90 | −2.64 | −2.43 | 3.72 | 2.54 | 0.11 |
B3LYP | −2.51 | 2.44 | −2.65 | −2.38 | −2.24 | 3.67 | 2.34 | 0.08 |
QCISD(T) | −2.60 | 2.60 | −2.70 | −2.40 | −2.30 | 3.80 | 2.40 |
The QCISD(T) calculations are taken to give the best estimate. The orbital density-dependent PBE-SIC/2 functional gives nearly as good of results as B3LYP (see ref. 17 for more details on the previous calculations). SIC, self-interaction correction.