Abstract
The effect of local molecular structural cavity defect on the atom frequencies of bonded atoms is investigated in this study. The molecular dynamic (MD) simulation method is used to simulate the variation of atom frequency near by the cavity defect in a carbon diamond structure. The potential energy model, i.e. the second-generation reactive empirical bond order (REBO) potential function, is employed to derive the dynamic interaction between bonded atoms. The effect of local defect on the vibration amplitude and the density of state (DOS) is studied. The simulated results indicate that the local defect may affect the dynamic behavior of atoms near the local cavity defect significantly.
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