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采用第一性原理密度泛函计算方法和周期性平板模型系统研究了放射性碘分子在Cu_2O三个低指数表面的吸附行为。通过计算若干平衡吸附构型的结构参数和吸附能评估了不同特征吸附位的作用。构型优化计算表明所选晶面存在适度的结构弛豫。计算结果表明,与Cu_2O(110)表面相比,Cu_2O(100)和(111)晶面表现出更高的碘分子吸附反应活性。其中,表面氧原子位(O_S)和配位未饱和铜原子位(Cu_(CUS))分别为Cu_2O(100)和(111)晶面的能量最优吸附位点。此外,针对几种典型吸附结构计算分析了其电子结构信息,以进一步阐明吸附体系之间的相互作用机理。
First-principles density functional calculations and periodic plate model systems were used to study the adsorption behavior of radioactive iodine molecules on three low index Cu_2O surfaces. By calculating the structural parameters and adsorption energies of several equilibrium adsorption configurations, the roles of different adsorption sites were evaluated. Configuration optimization calculations show that there is a modest structural relaxation of the selected crystal plane. The calculated results show that the Cu_2O (100) and (111) planes exhibit higher iodine molecular adsorption reactivity compared with the Cu_2O (110) surface. Among them, Oxygen atom (O_S) and Cu (CUS) coordinate of CuO surface are the optimal energy adsorption sites for Cu_2O (100) and (111) crystal planes, respectively. In addition, the electron structure information of several typical adsorption structures was calculated and analyzed to further clarify the interaction mechanism between adsorption systems.