Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters

被引:33
作者
Calvo, SR [1 ]
Balbuena, PB [1 ]
机构
[1] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77843 USA
关键词
nanoparticles; phonons; structure; bimetallic nanoclusters; molecular dynamics;
D O I
10.1016/j.susc.2005.02.042
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
Phonon spectra obtained from molecular dynamics simulations of mono- and bimetallic nanoclusters deposited on a graphite substrate provide new insights into the connection between the atomic distribution in the clusters and their dynamical properties. Our analysis identifies surface and inner modes and the contribution of each of the elements in a bimetallic pair to each of the modes, which is determined by their location in the nanocluster. We suggest that this type of analysis can provide a much better characterization of bimetallic (and multimetallic) clusters than those obtained from other methods. Such characterization is crucial for important technological applications such as catalysis. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码:213 / 224
页数:12
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