Paper Title:
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.

  Info
Periodical
Chapter
Chapter 4: Mechanical Behavior & Fracture
Edited by
Prasad Yarlagadda, Yun-Hae Kim, Zhijiu Ai and Xiaodong Zhang
Pages
690-694
DOI
10.4028/www.scientific.net/AMR.337.690
Citation
Z. Zhi, Q. Luo, Z. L. Ran, T. H. Shi, "First Principles Calculation on Adsorption of S on Fe(100)", Advanced Materials Research, Vol. 337, pp. 690-694, 2011
Online since
September 2011
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Price
$32.00
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