从第一原理计算探索 D52-La2O3 的低指数表面

IF 2 3区 化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2024-08-21 DOI:10.1016/j.chemphys.2024.112418
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引用次数: 0

摘要

通过第一原理计算分析了 D52-La2O3 的表面弛豫、表面稳定性、电子结构和平衡形态。D52-La2O3 的化学计量表面具有以下顺序的热力学能量:(0 0 1)< (1 1 0)< (1 0 0)。利用温度和氧分压的变化来确定非化学计量表面的能量。结果表明,(ns-1La1O)封端(1 0 0)和(ns-1La)封端(0 0 1)表面的能量随氧分压的增加而增加,随温度的升高而降低,而(ns-1O)封端(0 0 1)和(ns-1O)封端(1 0 0)表面则表现出相反的规律。根据计算的状态密度,表面弛豫主要影响表面电子结构。利用 Gibbs-Wulff 模型预测了 D52-La2O3 的平衡形态,并与其他实验结果进行了比较。
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Exploring the low-index surfaces of D52-La2O3 from the first-principles calculations

The surface relaxations, surface stability, electronic structures, and equilibrium morphology of D52-La2O3 were analyzed by means of first-principles calculations. The stoichiometric surfaces of D52-La2O3 possess thermodynamic energies of the following order: (0 0 1) < (1 1 0) < (1 0 0). Changes in temperature and the partial pressure of oxygen were employed to determine the energy of the non-stoichiometric surfaces. The results indicated that the energies of the (ns-1La1O)-terminated (1 0 0) and (ns-1La)-terminated (0 0 1) surfaces increased with increasing oxygen partial pressures and decreased with temperatures, whereas the (ns-1O)-terminated (0 0 1) and (ns-1O)-terminated (1 0 0) surfaces exhibited the reverse rule. According to the calculated density of states, surface relaxations primarily impact the surface electronic structures. The Gibbs-Wulff model was used to forecast the equilibrium morphology of D52-La2O3, which followed in comparison with other’s experimental findings.

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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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