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The dynamics behavior of Rh nanoclusters on boron nitride sheet

Yao-Chun Wang¹, Jian-Ming Lu, Shin-Pon Jul

¹Department of Mechanical and Electro Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan, ROC.

Journal of Nanoscience and Nanotechnology

|May 8, 2013

Abstract:

The configurations and corresponding adsorption energies of Rh(n) (n = 4-13) nanoclusters on the boron nitride sheet are investigated by density functional theory (DFT). We use the force-matching method (FMM) to modify parameters of Morse and Tersoff potential functions. To elucidate the dynamical behaviors of Rh nanoclusters on the boron nitride sheet, molecular dynamics (MD) is applied with modified Morse potential function parameter. Finally, the square displacement (SD) is utilized the dynamics behavior of different size Rh nanoclusters at different temperatures.

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