Surface stress changes in the Ir(001)/H system : density functional theory study
Bradley, M. K. (Matthew K.), Woodruff, D. P. and Robinson, Jim, Dr.. (2011) Surface stress changes in the Ir(001)/H system : density functional theory study. Physical Review B (Condensed Matter and Materials Physics), Vol.84 (No.7). article no. 075438 . ISSN 1098-0121Full text not available from this repository.
Official URL: http://dx.doi.org/10.1103/PhysRevB.84.075438
Density functional theory calculations of the surface energy and surface stress changes associated with the formation of the Ir(001)(5 x 1)-hex clean-surface reconstruction and its transformation to a (5 x 1)-added row (AR) structure in the presence of adsorbed atomic hydrogen have been performed and compared with experimental results. The calculations clearly show that the clean-surface (1 x 1)-to-(5 x 1)-hex reconstruction is not driven by a reduction in tensile surface stress. While the surface energy is reduced by this transformation, the surface stress increases; proper convergence of the calculated surface stress requires the use of slabs containing at least nine atomic layers, due to the substantial subsurface relaxations associated with the (5 x 1)-hex phase. By contrast, the H-induced reconstruction leads to a calculated reduction in the tensile surface stress in the range 1.76-2.06 Nm(-1) for an H coverage range of 0.6-0.8 ML, in excellent agreement with the experimentally determined value of 1.7 Nm(-1).
|Item Type:||Journal Article|
|Subjects:||Q Science > QC Physics
Q Science > QD Chemistry
|Divisions:||Faculty of Science > Physics|
|Library of Congress Subject Headings (LCSH):||Iridium, Density functionals, Surface energy, Adsorption|
|Journal or Publication Title:||Physical Review B (Condensed Matter and Materials Physics)|
|Publisher:||American Physical Society|
|Page Range:||article no. 075438|
|Funder:||Engineering and Physical Sciences Research Council (EPSRC)|
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