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Surface stress changes in the Ir(001)/H system : density functional theory study

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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 1098-0121

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Official URL: http://dx.doi.org/10.1103/PhysRevB.84.075438

Abstract

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