English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/25195
Title: First-principles study of the interaction of hydrogen with GaAs(001)
Authors: Ripalda, José María ; Khatiri, A.; Krzyzewski, T. J.; Gale, J. D.; Jones, T. S.
Keywords: Surface reconstruction
Density functional theory
Issue Date: 29-Aug-2003
Publisher: American Physical Society
Citation: Physical Review B 68, 073311 (2003)
Abstract: The relative stabilities of various possible structures for hydrogen terminated GaAs(001) surfaces have been studied at coverages ranging from 0.5 to 2.0 hydrogen atoms per surface gallium atom. We have used the local density approximation with a localized atomic orbital basis set and norm conserving pseudopotentials. The results are compared with experimental scanning tunneling microscopy images of these surfaces. We have also mapped the total energy of the system during recombinative desorption as a function of the hydrogen atomic coordinates and deduced thermal desorption rates from this data. It is concluded that hydrogen exposure of the GaAs(001)-c(4×4) reconstructed surface leads to H-Ga terminated surfaces with a hydrogen coverage between 0.5 and 1 hydrogen atoms per surface gallium atom and mixed c(4×2) and c(2×2) domains. Terminal and bridging hydrogen adsorption sites are identified.
Publisher version (URL): http://dx.doi.org/10.1103/PhysRevB.68.073311
URI: http://hdl.handle.net/10261/25195
DOI: 10.1103/PhysRevB.68.073311
ISSN: 1098-0121
Appears in Collections:(IMM-CNM) Artículos
Files in This Item:
File Description SizeFormat 
Ripalda, J.M. et al Phys.Rev.B_68_2003.pdf397,26 kBAdobe PDFThumbnail
Show full item record

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.