Evolution of Si-2N2Nb island configuration on NbN (0Â 0Â 1) surface: A first-principles calculation

- We investigate the separation and gathering of Nb, Si and N atom around come to NbN grain.
- The adsorption and diffusion of single atom around 2N2Nb island were calculated by DFT.
- The adsorption behavior of Si-2N2Nb island on NbN (0 0 1) surface were investigated.
- The evolution of Si-2N2Nb island on NbN (0 0 1) were calculated by nudged elastic band.