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.
關聯:
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY Volume: 13 Issue: 2 Pages: 1256-1260
