[C_4H_7N_2]_3·PMo_(12)O_(40)配合物晶体的形貌模拟及其最佳纳米化计算的探讨

SIMULATION OF CRYSTAL SURFACE MORPHOLOGIES AND CALCULATION OF MINIMUM AND OPTIMUM NANO-PARTICLES OF [C_4H_7N_2]_3·PMo_(12)O_(40)

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。

Based on BFDH law, the morphology model of quantum chemistry software material studio is used to detect the specific characteristics of [C4H7N2]3·PMo12O40, Taking the crystal morphology calculation result as a fundamental nanometer calculation was used to calculate the crystal cell numbers, the atomicity, specific surcific surface , the single granularities surface layer atomicity, the single granularities surface layer crystal cell numbers and the proportion of surface layer atomicity. The results show that the optimum dimension of its nano - particle is about 135 nm. In the abstract, in the progress of preparation, the active property and stability property of [C4H7N2]3·PMo12O40 in the range of this measure will be in a best state.