First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces

Abstract:

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We performed first-principles calculations using the projector augmented-wave (PAW) method for Au/Pd slab interface models. The calculations of relaxed configurations and energies for the thin Pd layers (3 layers) stacking on Au (111) and Au (100) slabs with an epitaxial relationship represent that Pd overlayers have a lateral expansion in both cases. This trend is in good agreement with experimental results for Pd/Au slabs and Au-Pd core-shell nanoparticles, obtained by electron microscopy, X-ray diffraction, and positron annihilation. In addition, an intermixing configuration near the Au-Pd interface was shown to be more stable than the binary separated one.

Info:

Periodical:

Solid State Phenomena (Volume 139)

Edited by:

Veena Tikare, Graeme E. Murch, Frédéric Soisson and Jeung Ku Kang

Pages:

29-34

DOI:

10.4028/www.scientific.net/SSP.139.29

Citation:

N. Taguchi et al., "First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces", Solid State Phenomena, Vol. 139, pp. 29-34, 2008

Online since:

April 2008

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Price:

$35.00

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