Dynamical behavior of Pt clusters on (5,5) and (9,0) single wall carbon nanotubes

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题名:	Dynamical behavior of Pt clusters on (5,5) and (9,0) single wall carbon nanotubes
作者:	Wang, Yao-Chun Chen, Hui-Lung Ju, Shin-Pon Hsieh, Jin-Yuan Tai, Chen-Yin
贡献者:	化學系
关键词:	carbon nanotube molecular dynamics Pt cluster density functional theory force-matching method size effect temperature
日期:	2014-06
上传时间:	2015-01-26 09:29:58 (UTC+8)
摘要:	Density functional theory (DFT) was employed to obtain configurations and corresponding interaction energies for Ptn (n=4-13) clusters on a single wall carbon nanotube (SWCNT). The force-matching method (FMM) was applied to fit the potential parameters for Ptn and the SWCNT by reference data obtained from these DFT calculations. To elucidate the dynamical behavior of Pt clusters on (5,5) and (9,0) SWCNT types, molecular dynamics was applied using the fitted potential parameters from FMM. We then we investigated the size effect of the Pt clusters at different temperatures. In addition, the square displacement was utilized to analyze their movement on the nanotube. Copyright (c) 2013 John Wiley & Sons, Ltd.
關聯:	INTERNATIONAL JOURNAL OF ENERGY RESEARCH 卷: 38 期: 8 頁碼: 1053-1059
显示于类别:	[化學系所] 期刊論文

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