While T2 describes well surface properties, T3 yields improved elastic constants and should be used for describing bulk properties.
However, T3, which is used in the Si/C potential, suffers from an underestimation of the dimer binding energy.
Similar behavior is found for the C-C interaction.
For this reason, Erhart and Albe provide a reparametrization of the Tersoff potential based on three independently fitted parameter sets for the Si-Si, C-C and Si-C interaction~\cite{albe_sic_pot}.
The functional form is similar to the one proposed by Tersoff.
While T2 describes well surface properties, T3 yields improved elastic constants and should be used for describing bulk properties.
However, T3, which is used in the Si/C potential, suffers from an underestimation of the dimer binding energy.
Similar behavior is found for the C-C interaction.
For this reason, Erhart and Albe provide a reparametrization of the Tersoff potential based on three independently fitted parameter sets for the Si-Si, C-C and Si-C interaction~\cite{albe_sic_pot}.
The functional form is similar to the one proposed by Tersoff.