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The adsorption and migration energies of a single carbon atom and the configuration evolution energies of two carbon atoms on a clean diamond (001) surface were calculated using the first principle method based on density functional theory to investigate the formation of ultra-nanocrystalline diamond (UNCD) film. The activation energy of a single atom diffusing along a dimer row is 1.96eV, which is...
The separation and aggregation of Nb, Si, and N atoms around the NbN grain during the deposition of the Nb–Si–N nanocomposite film were discussed. The evolution behavior of the 2N2Nb island and the adsorption and diffusion energy of Nb, Si, and N atoms around the island on the NbN (001) surface were investigated using the first-principles method based on density functional theory. Results indicated...
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