Analytic bond-order potential for predicting structural trends across the sp-valent elements -: art. no. 144105

An analytic interatomic bond-order potential (BOP) is derived that depends explicitly on the group number of the sp-valent element. This is achieved by generalizing the previously published BOP for group-IV elements by extrapolating from half-full occupancy using a simple envelope function for the upper bound of the bond order. This interatomic potential predicts the structural trends across the sp-valent elements that are found by our tight-binding reference calculations and observed by experiment. Unlike empirical interatomic potentials this theoretically derived BOP includes the valence-dependent character of the bonding naturally within its remit.