Paper Title:
First-Principle Study of Sulfur Adsorption on Ir(100) Surface
  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.

  Info
Periodical
Materials Science Forum (Volumes 561-565)
Main Theme
Edited by
Young Won Chang, Nack J. Kim and Chong Soo Lee
Pages
2435-2438
DOI
10.4028/www.scientific.net/MSF.561-565.2435
Citation
S.H. Ma, X. T. Zu, "First-Principle Study of Sulfur Adsorption on Ir(100) Surface", Materials Science Forum, Vols. 561-565, pp. 2435-2438, 2007
Online since
October 2007
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