Comparative study of cluster Ag17Cu2 by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation

Ping Han Tang, Ten-Ming Wu*, Tsung Wen Yen, S. K. Lai, P. J. Hsu

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13 引文 斯高帕斯(Scopus)

摘要

We perform isothermal Brownian-type molecular dynamics simulations to obtain the velocity autocorrelation function and its time Fourier-transformed power spectral density for the metallic cluster Ag17Cu2. The temperature dependences of these dynamical quantities from T = 0 to 1500 K were examined and across this temperature range the cluster melting temperature Tm, which we define to be the principal maximum position of the specific heat is determined. The instantaneous normal mode analysis is then used to dissect the cluster dynamics by calculating the vibrational instantaneous normal mode density of states and hence its frequency integrated value I j which is an ensemble average of all vibrational projection operators for the jth atom in the cluster. In addition to comparing the results with simulation data, we look more closely at the entities Ij of all atoms using the point group symmetry and diagnose their temperature variations. We find that Ij exhibit features that may be used to deduce T m, which turns out to agree very well with those inferred from the power spectral density and specific heat.

原文English
文章編號094302
期刊Journal of Chemical Physics
135
發行號9
DOIs
出版狀態Published - 7 九月 2011

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