Molecular dynamics simulations are performed to investigate the effect of cerium on the structural and vibrational properties of silica glass. At low‐concentration levels, the cerium ions tend to generate longer bonds with bridging oxygens than nonbridging ones, the proportion of which is associated with the average bond length varied with cerium coordination. Formed in the presence of cerium, the bond angles exhibit strong dependence on the types of Ce‐O bonds that bring about different angular distributions. Despite the discrepancy in the structures between Ce³⁺ and Ce⁴⁺, similar characteristics of vibrations are observed for the two states. In comparison with the glass formers, the vibrations of cerium that contribute primarily to the low‐frequency region show a less localized behavior, whereas the acoustic‐like and optic‐like modes separate at a much smaller frequency.

中文翻译：

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基于分子动力学模拟的石英玻璃中铈的结构和振动

进行分子动力学模拟以研究铈对二氧化硅玻璃的结构和振动性能的影响。在低浓度水平下，铈离子与架桥氧的键合倾向于比非架桥氧的键合更长，其比例与平均键长有关，并随铈的配位而变化。在铈的存在下形成的键角对引起不同角度分布的Ce-O键类型表现出强烈的依赖性​​。尽管Ce ³⁺和Ce ⁴⁺之间的结构存在差异，对于两种状态观察到相似的振动特性。与玻璃成型器相比，铈对低频区域的贡献主要表现出较小的局部性，而声学和光学模式则以较小的频率分开。