標題: | Comparative study of cluster Ag(17)Cu(2) by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation |
作者: | Tang, Ping-Han Wu, Ten-Ming Yen, Tsung-Wen Lai, S. K. Hsu, P. J. 物理研究所 Institute of Physics |
公開日期: | 7-九月-2011 |
摘要: | We perform isothermal Brownian-type molecular dynamics simulations to obtain the velocity auto-correlation function and its time Fourier-transformed power spectral density for the metallic cluster Ag(17)Cu(2). The temperature dependences of these dynamical quantities from T = 0 to 1500 K were examined and across this temperature range the cluster melting temperature T(m), 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 I(j) of all atoms using the point group symmetry and diagnose their temperature variations. We find that I(j) 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. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3628669] |
URI: | http://dx.doi.org/10.1063/1.3628669 http://hdl.handle.net/11536/19293 |
ISSN: | 0021-9606 |
DOI: | 10.1063/1.3628669 |
期刊: | JOURNAL OF CHEMICAL PHYSICS |
Volume: | 135 |
Issue: | 9 |
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顯示於類別: | 期刊論文 |