e-Journal of Surface Science and Nanotechnology
Online ISSN : 1348-0391
ISSN-L : 1348-0391
Conference -ISSS-5-
Melting Behavior of Noble-Metal-Based Bimetallic Clusters
Tsung-Wen YenP. J. HsuS. K. Lai
Author information
JOURNAL FREE ACCESS

2009 Volume 7 Pages 149-156

Details
Abstract

The isothermal Brownian-type molecular dynamics simulation was applied to study the melting scenario of noble-metal-based bimetallic clusters. The failure of the simulation results to portend a compatible melting temperature, Tmelt, which is defined in the specific heat CV at its principal peak and in the Lindermann-like parameter at the temperature which it exhibits drastic change, has prompted us to calculate the velocity autocorrelation function VACF or its Fourier-transform, the power spectrum as another useful variable for describing cluster melting. Two bimetallic clusters, namely Ag13Au1 and Ag13Cu1, were selected for illustration. We effected comparative studies of the thermal and dynamic properties of the Ag13Au1, Ag13Cu1 and Ag14 and explored isothermally the VACF and spectral density of individual atoms in each of these clusters as well as the corresponding whole cluster. We examined, in particular, the influence of the impurity atoms Au and Cu. It is observed that the CV of Ag14 displays a prepeak which is absent in Ag13Au1 and Ag13Cu1. The physical origin of this prepeak feature was studied and its presence is ascribed to the migrational relocation of the adatom in the cluster. From the temperature change of VACF and spectral density, we deduced Tmelt. It is found that the calculated Tmelt inferred from VACF and power spectrum agrees quite well with that determined from the main peak position of CV. [DOI: 10.1380/ejssnt.2009.149]

Content from these authors

この記事はクリエイティブ・コモンズ [表示 4.0 国際]ライセンスの下に提供されています。
https://creativecommons.org/licenses/by/4.0/deed.ja
Previous article Next article
feedback
Top