Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/25195
Share/Impact:
Título : First-principles study of the interaction of hydrogen with GaAs(001)
Autor : Ripalda, José María, Khatiri, A., Krzyzewski, T. J., Gale, J. D., Jones, T. S.
Palabras clave : Surface reconstruction
Hydrogen
GaAs
Density functional theory
Fecha de publicación : 29-Aug-2003
Editor: American Physical Society
Citación : Physical Review B 68, 073311 (2003)
Resumen: 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.
Versión del editor: http://dx.doi.org/10.1103/PhysRevB.68.073311
URI : http://hdl.handle.net/10261/25195
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.68.073311
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 PDFView/Open
Show full item record
 
CSIC SFX LinksSFX Query


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