First principles calculation on adsorption of S on Fe(100) with different pressure

作者：Hu Xuetao^*; Luo Qiang; Ran Zengling

来源：2nd International Conference on Advanced Design and Manufacturing Engineering, ADME 2012, 2012-08-16 to 2012-08-18.

DOI：10.4028/www.scientific.net/AMM.217-219.1811

• Adsorption energies
• Density of state
• Electron exchange
• First principles
• First-principles calculation
• Generalized gradient approximations
• Hollow sites
• Lattice deformation
• Partial density of state
• Periodic density functional theory

Using periodic density functional theory within the generalized-gradient approximation to electron exchange and correlation, we have studied S adsorption four-fold hollow site on Fe(100) in different hydrostatic pressure. We find that the adsorption height decreases with hydrostatic pressure increasing is non-monotonic. The adsorption energy decreases with an increase with pressure is monotonic and we have obtained density of states is almost unchanged, the adsorption energy change is mainly caused by lattice deformation in the hydrostatic pressure, and the adsorption energies increase linearly with pressure.