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采用量子化学计算软件Material Studio的Morphology模块BFDH法则模拟了[C4H7N2]3.PMo12O40配合物晶体生长稳定外形,以晶体模拟形貌为基础,运用纳米计算方法通过对[C4H7N2]3.PMo12O40的不同纳米微粒总晶胞数、总原子数、比表面积、单颗粒表面原子数、单颗粒表面晶胞数及表面活性原子比例的计算,得出了[C4H7N2]3.PMo12O40纳米微粒的最佳纳米尺度为135nm,认为晶体纳米化过程中[C4H7N2]3.PMo12O40制备到该尺度范围,理论上[C4H7N2]3.PMo12O40的活性和稳定性会达到均衡的最佳状态。
Using quantum Morphology module BFDH of material chemistry calculation software Material Studio to simulate the [C4H7N2] 3.PMo12O40 complex crystal growth stable shape, based on the crystal simulation morphology, the use of nano-computing method by [C4H7N2] 3. PMo12O40 different nano The total number of cells, the total number of atoms, the specific surface area, the number of atoms on the surface of single particles, the number of unit cells on the surface of single particles and the ratio of surface active atoms, the optimal nanoscale of [C4H7N2] 3.PMo12O40 nanoparticles 135nm, that the crystal [C4H7N2] 3.PMo12O40 nanocrystallization prepared to the scale range, theoretically [C4H7N2] 3. PMo12O40 activity and stability will reach the equilibrium of the best.