Journal of Chemical Physics, Vol.114, No.18, 7731-7735, 2001
Generalized tight-binding molecular dynamics scheme for heteroatomic systems: Application to SimCn clusters
Generalized tight-binding molecular dynamics scheme is extended to treat heteroatomic interactions in covalent clusters. The simplicity of the method derives from the minimum number of adjustable parameters needed. Application to small and intermediate size SimCn clusters including SiC heterofullerenes show good agreement with experiment.