EXAFS studies of bimetallic palladium-cobalt nanoclusters using Molecular Dynamics simulations

被引：10

作者：

Mierzwa, B ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2005年 / 401卷 / 1-2期

关键词：

CoPd; EXAFS; molecular dynamics; nanostructures; clusters;

D O I：

10.1016/j.jallcom.2005.02.055

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Structural properties of model palladium-cobalt clusters with various composition have been analysed. Their structure is optimised using Sutton-Chen potentials and Monte-Carlo procedure. Radial distribution functions and extended X-ray absorption fine structure (EXAFS) spectra were averaged over atomic configurations along Molecular Dynamics (MD) run. Applicability of the cumulant expansion method for studies of such nanoclusters is discussed. It has been found that shape of EXAFS oscillations of I'd K-edge in the k range 5-8 angstrom(-1) strongly depends on composition of a cluster. The same effect is visible for EXAFS spectra of Co K-edge in the range 4-7 angstrom(-1). These results are compared to the experimental data obtained for the sample of 50 at. %Pd-50 at. %Co supported on silica. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：127 / 134

页数：8

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