Abstract
The bond order potential is a systematic method, conceived of by Dr. D.G. Pettifor, for evaluating the bond order. The degree of approximation corresponds to the number of neighbor shells about an atom that are considered. Covalent systems are often characterizes by local bonds. These can be well described by tight binding, and because they are localized, only a few neighbor shells are needed to estimate the bond energy for one bond. The effect of embedding the cluster constructed from neighbor shells in a medium is studied. To obtain rapid convergence of forces, finite electron temperature is included. This reduces the range of the bond order matrix, making it insensitive to the embedding medium. Results are presented for C under a variety of conditions.
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