DFTB parameterization and its application for the global minimum search of the small boron-carbon clusters

Abstract

In this study, the extended version of Modified Basin Hopping (EMBH) is used to generate the lowest energy structures (LESs) for BC clusters. The usage of Density Functional Tight Binding in EMBH to screen through the potential energy surface reduces the overall time needed to locate the global minimum. The LESs generated match or mimic 37 out of 41 the LESs or low lying isomers reported by previous publications. New structures of B3C6, B3C7, and B9C1 are also predicted in this study.