Molecular-dynamics study on atomistic structures of liquid silicon

Structural characteristics of Liquid silicon (I-Si) have been examined by molecular-dynamics calculations using the Tersoff empirical potential. Generated I-Si possesses a broad distribution of the coordination number dominated by the sixfold coordination. The average bond length increases with the coordination number, The bond angle distribution function indicated that I-Si has a preference for the bond angles of 60 degrees and 90 degrees. The 60 degrees peak mainly occurs from the atoms with longer bonds of the coordination number greater than or equal to 5. We have also discussed a possible short-range order in I-Si that includes the atomic configurations with a close-packed layer, such as the simple hexagonal structure.