First-Principle Study of Sulfur Adsorption on Ir(100) Surface

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Abstract:

The atomic sulfur adsorption on the metastable, unreconstructed Ir(100) surface is studied from density functional theory calculations with two exchange correlation functionals. The fourfold hollow site is energetically preferred for both the p(2×2) and c(2×2) structures. Based on the most favored adsorption georemetries, vibrational frequency and work function are also calculated. Moreover, a detailed comparison is presented between two functional performances.

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Materials Science Forum (Volumes 561-565)

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2435-2438

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October 2007

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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