The effect of deposition energy of energetic atoms on the growth and structure of ultrathin amorphous carbon films studied by molecular dynamics simulations

摘要

The growth and structure of ultrathin amorphous carbon films was investigated by molecular dynamics simulations. The second-generation reactive-empirical-bond-order potential was used to model atomic interactions. Films with different structures were simulated by varying the deposition energy of carbon atoms in the range of 1–120 eV. Intrinsic film characteristics (e.g. density and internal stress) were determined after the system reached equilibrium. Shortand intermediate-range carbon atom ordering is examined in the context of atomic hybridization and ring connectivity simulation results. It is shown that relatively high deposition energy (i.e., 80 eV) yields a multilayer film structure consisting of an intermixing layer, bulk film and surface layer, consistent with the classical subplantation model. The highest film density (3.3 g cm~(?3)), sp~3 fraction (～43%), and intermediate-range carbon atom ordering correspond to a deposition energy of ～80 eV, which is in good agreement with experimental findings.