• Chemistry
  • Published 2013

Density functional theory study on sulfur adsorption on Fe(111) surface

@inproceedings{Feng2013DensityFT,
  title={Density functional theory study on sulfur adsorption on Fe(111) surface},
  author={Zhang Feng},
  year={2013}
}
The adsorption configuration and property of atomic sulfur on the Fe(111) surface have been systematically investigated through first principles method based on the Density Functional Theory(DFT) in wide ranges of coverage,and the data on adsorption energy,charge density,partial electron density of states(PDOS),charge population and electron localized functions(ELF) of sulfur on Fe(111) have been calculated and analyzed.The calculation results indicate that the hollow site is the energetically… CONTINUE READING