Paper Title:
Structural Stability and Thermal Transformation of Pt-Sn Bimetallic Nano Clusters
  Abstract

In this work, structural stability and thermal transformation of Pt-Sn bimetallic nano clusters are studied by molecular dynamics simulations, combined with the modified embedded atom method. For a more accurate description of the interatomic interactions, new Modified Embedded Atom Method alloying parameters for Pt-Sn are derived based on ab initio density functional theory calculations. The calculated Gibbs free energies of formation show that all kinds of structures are energetically favorable and the most stable structure is solid solution cluster, and then the core/shell, and eutectic-like cluster. For whatever compositions the eutectic-like clusters must transform into one pure Sn cluster and one Pt core/Sn shell cluster up to certain temperature during heating process, the Sn coverage on Pt core is dependent on its composition. For solid solution and Pt core/Sn shell or Sn core/Pt shell, once the structure forms, it can keep basically unchanged from the point of view of elemental distribution. Surface segregation is not apparent observed.

  Info
Periodical
Pages
131-138
DOI
10.4028/www.scientific.net/JNanoR.12.131
Citation
H.B. Liu, J. A. Ascencio, "Structural Stability and Thermal Transformation of Pt-Sn Bimetallic Nano Clusters", Journal of Nano Research, Vol. 12, pp. 131-138, 2010
Online since
December 2010
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: Alex L. Pushkarchuk, A.K. Fedotov, S.A. Kuten
65
Authors: Hiroyuki Kawanishi, Yoshinori Hayafuji
Chapter 2: Materials - Study, Modeling and Technologies
Abstract:It is known that acceptor-carbon complexes have ionization energies less than those of the corresponding substitutional, separate acceptors...
154
Authors: Andriy Dmytruk
Chapter 1: Solid-State Physics and Related Technologies
Abstract:Studying atomic clusters, their chemical composition can be find by time-of-flight mass spectroscopy even for a miserable quantity of the...
26
Authors: Xiu Rong Zhang, Fu Xing Zhang
Chapter 1: Materials Science and Technologies
Abstract:Geometric structure of Osn (n=2-10) clusters are optimized by using Density functional theory (DFT) in DMOL3 package. For the...
84
Authors: Li Jun Wu, Lin Zhang, Yang Qi
Symposium E: Materials in Microelectronic and Optoelectronic Industry
Abstract:The lowest-energy geometrical structures of a cluster containing 55 atoms were searched by using the Density Functional Tight Binding (DFTB)...
49