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


Article Preview

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.



Materials Science Forum (Volumes 561-565)

Main Theme:

Edited by:

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

Online since:

October 2007





[1] T. J. Lerotholi, G. Held, D. A. King, Surf. Sci. Vol. 600 (2006), p.880.

[2] K. Johnson, Q. Ge, S. Titmuss, D. A. King, J. Chem. Phys. Vol. 112 (2000), p.10460.

[3] A. Schmidt, W. Meier, L. Hammer, K. Heinz, J. Phys.: Condens. Matter Vol. 14 (2002), p.12353.

[4] D. Lerch, A. Klein, A. Schmidt, S. Müller, L. Hammer, K. Heinz, Phys. Rev. B Vol. 73 (2006), p.075430.

[5] K. Johnson, Q. Ge, B. Sauerhammer, S. Titmuss, D.A. King, Surf. Sci. Vol. 478 (2001), p.49.

[6] J. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B Vol. 46 (1992), p.6671.

[7] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. Vol. 77 (1996), p.3865.

[8] A. E. Mattsson, R. Armiento, P. A. Schultz, T. R. Mattsson, Phys. Rev. B Vol. 73 (2006), p.195123.

[9] A. E. Mattsson, P. A Schultz, M. P. Desjarlais, T. R. Mattsson, K. Leung, Modelling Simul. Mater. Sci. Eng. Vol. 13 (2005), p. R1-R31.

DOI: 10.1088/0965-0393/13/1/r01

[10] E. Blöchl, Phys. Rev. B Vol. 50 (1994), p.17953.

[11] G. Kresse, J. Furthmüller, Phys. Rev. B Vol. 54 (1996), p.11169 (and references therein).

[12] H. J. Monkhorst, J.D. Pack, Phys. Rev. B Vol. 13 (1976), p.5188.

[13] S.H. Ma, X.T. Zu, H.Y. Xiao, J.L. Nie, Chem. Phys. Lett. ( in press).

[14] A. Filippetti, V. Fiorentini, Surf. Sci. Vol. 377-379 (1997), p.112.

[15] T. N. Rhodin, G. Broden, Surf. Sci. Vol. 60 (1976), p.466.

[16] L. J. Chen, N. Wang, Enze Luo, J. Phys. D: Appl. Phys. Vol. 26 (1993), p.1316.

[17] R. Smoluchowski, Phys. Rev. Vol. 60 (1941) p.661; M. W. Finnis and V. Heine, J. Phys. F Vol. 4 (1974), p. L37.

[18] Christine J. Wu and John E. Klepeis, Phys. Rev. B. Vol. 55 (1997), p.10848.

Fetching data from Crossref.
This may take some time to load.