First-Principle Study of Sulfur Adsorption on Ir(100) Surface
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.
Young Won Chang, Nack J. Kim and Chong Soo Lee
S.H. Ma and X. T. Zu, "First-Principle Study of Sulfur Adsorption on Ir(100) Surface", Materials Science Forum, Vols. 561-565, pp. 2435-2438, 2007