Tight-binding molecular-dynamics study of amorphous carbon deposits over silicon surfaces

We report in this paper a procedure to simulate the deposit of carbon diamondlike films over the Si(001) surface. We use the method of tight-binding molecular dynamics and well-known transferable C-C and Si-Si interactions. We propose for the Si-C interaction a weighted average of the single element interactions and test it by studying crystalline SiC, the molecule SiC, some small mixed clusters and the surfaces of beta SiC(001). Results of the deposition simulation for low carbon concentrations are presented, showing the formation of a thin mixed interface layer, and its structural and some electronic properties are described. [S0163-1829(99)08627-0].