Theoretical Study on the Reaction of PCl3/H2 on Silicon Substrate Surface

The reaction mechanism of PCl3/H2 on silicon substrate surface (simulated by Si4 cluster) was investigated with Density Functional Theory (DFT) at the B3LYP/6-311G** level. On silicon substrate, PCl3 firstly undergoes dissociative adsorption, and then the adsorption product reacts with H2 via a four-step multi-channel mode to give the final product PSi4 cluster. The geometries at each stationary point were fully optimized. The possible transition states were determined by vibrational mode analysis and IRC verification. And finally, the main reaction channel was given.