First Principles Calculation on Adsorption of S on Fe(100)

Using the first principles method, which is based on the density function theory (DFT), the structures and electronic properties of S atoms are adsorbed on the Fe (100) surface, and their molecular orbital and binding energies were calculated with the generalized gradient approximation. The results show that the S atom is adsorbed hollow site is stable. With partial density of states, we have obtained the interaction of s and p states for S and Fe. It shows that the interaction between the S adsorption on the clean Fe (100) surface does lead to FeS comes into being.