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

Abstract:

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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.

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Periodical:

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 et al., "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:

$35.00

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