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.
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INTERNATIONAL JOURNAL OF ENERGY RESEARCH 卷: 38 期: 8 頁碼: 1053-1059
