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

Abstract:

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.

• Periodical: Advanced Materials Research (Volume 337)
• Pages: 690-694
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.337.690
• Online since: September 2011
• Authors: Zhang Zhi, Qiang Luo, Zeng Ling Ran, Tai He Shi
• Keywords: Adsorption, FeS, First-Principle, Partial Density of the State

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