Paper Title:
First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces
  Abstract

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, S. Tanaka, T. Akita, M. Kohyama, F. Hori, "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
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Zong Xian Yang, Xiao Hu Yu, Zhan Sheng Lu, Xian Qi Dai
Abstract:The catalytic properties of the Pt3Ni(111) surface with Pt-skin [denoted as Pt-skin Pt3Ni(111)] are investigated through the adsorption and...
147
Authors: Zhan Sheng Lu, Zong Xian Yang, Kersti Hermansson
Abstract:First-principles electronic structures calculations of the adsorption properties of Cu and Ni on the ceria(111) surface are presented. The...
166
Authors: Xue Tao Hu, Qiang Luo, Zeng Ling Ran
Chapter 15: Materials Processing Technology
Abstract:Using periodic density functional theory within the generalized-gradient approximation to electron exchange and correlation, we have studied...
1811
Authors: Feng Chun Zhang, Chun Fu Li, Zeng Ling Ran
Chapter 2: Materials Science and Technologies
Abstract:Density functional theory calculations have been performed for sulfur atom adsorption on the Fe(111) surface at 0.5 and 1.0 ML. The geometry...
120