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PuO2和α-Pu2O3光学性质的经验势模拟

褚明福 蒙大桥 赖新春 吕学超 白彬 张永彬

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PuO2和α-Pu2O3光学性质的经验势模拟

褚明福, 蒙大桥, 赖新春, 吕学超, 白彬, 张永彬

Optical properties of PuO2 and α-Pu2O3 studied by empirical potentials simulation

Chu Ming-Fu, Meng Da-Qiao, Lai Xin-Chun, Lü Xue-Chao, Bai Bin, Zhang Yong-Bin
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  • 用GULP程序拟合出α-Pu2O3的Pu-O作用BMH经验势参数.结合氧离子壳模型势,运用分子静力学和动力学计算出PuO2和α-Pu2O3理想晶体的结构参数和光学性质.结果显示:它们的空间群、晶胞参数、密度和熵等,与文献报道值接近,相对误差均小于1.2%;并计算出PuO2和α-Pu2O3的高频和静态介电张量、红外介电函数谱、晶格振动
    The BMH empirical potentials of Pu-O bond in α-Pu2O3 are fitted by GULP program. The structure and optical properties of PuO2 and α-Pu2O3 crystal are calculated by molecular statics and molecular dynamics using BMH and shell potentials. The result shows that their simulated space groups, cell parameters, densities and entropies are approximately the samc as the data in published papers, with relative error less than 1.2%. Furthermore, their static (high frequency) dielectric constant tensor, IR dielectric function spectra and crystal lattice vibration peaks are all calculated. Part of the results are validated by experiment of spectroscopic ellipsometry, and the indirect energy bandgap of PuO2 is found to be 2.1 eV.
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出版历程
  • 收稿日期:  2008-09-18
  • 修回日期:  2008-12-10
  • 刊出日期:  2009-07-20

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