Table 2. Relaxed surface and attachment energy of Calcite.
Surface energy (J.m−2) | Attachment energy (eV) | |||||
---|---|---|---|---|---|---|
Surface (Hexagonal indices) | Raiteri's forcefield | Xiao's forcefield | Other results a | Raiteri's forcefield | Xiao's forcefield | Other results a |
0.71 | 0.51 | 0.59 | −11.34 | −8.69 | −7.82 | |
1.11 | 0.76 | 1.39 | −33.91 | −24.58 | −30.24 | |
1.04 | 0.64 | 0.97 | −33.29 | −14.37 | −78.86 | |
1.61 | 1.63 | 1.23 | −11.92 | −30.63 | −31.89 | |
1.36 | 0.97 | 1.14 | −17.88 | −24.58 | −28.72 | |
4.85 | 1.56 | −206.70 | −100.78 |
a 14