The reactive empirical bond-order (REBO) model is a function for calculating the potential energy of covalent bonds and the interatomic force.
[3] The Tersoff's model could describe single, double and triple bond energies in carbon structures such as in hydrocarbons and diamonds.
Compared to classical first-principle and semi-empirical approaches, the REBO model is less time-consuming, since only the 1st- and 2nd-nearest-neighbour interactions were considered.
[6] In recent years, the REBO model has been widely used in the studies concerning mechanical and thermal properties of carbon nanotubes.
e.g. its form is too restrictive to simultaneously fit equilibrium distances, energies, and force constants for all types of C-C bonds, the possibility of modeling processes involving energetic atomic collisions is limited because both Morse-type terms go to finite values when the atomic distance decreases, and the neglect of a separate pi bond contribution leads to problems with the overbinding of radicals and a poor treatment of conjugacy.