在含的环境中,表面的形态演变
Pengqi Hai1,2, Chao Wu1,2, Xiangdong Ding2
1Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an 710049, People's Republic of China. chaowu@mail.xjtu.edu.cn.
Physical chemistry chemical physics : PCCP
|July 31, 2023
概括
这项研究揭示了和氧原子如何在表面相互作用,这对于理解离子电池等设备的蚀刻和腐蚀至关重要. 原子在低温下在氧岛内分散,影响表面结构和稳定性.
科学领域:
- 表面科学和材料化学 材料化学
- 计算材料科学科学 计算材料科学
背景情况:
- 了解 (Al) 和 (Al2O3) 用含气体蚀刻对于半导体制造至关重要.
- (F) 和氧 (O) 原子的相互作用影响了Al设备的腐蚀,例如离子电池中的Al收集器.
- 目前对化过程中表面结构演变的原子层次洞察力有限.
研究的目的:
- 在典型的Al表面上系统地研究F原子和共同吸附的F和O原子的热力学和动力学行为.
- 阐明表面化过程中原子级别的结构演变和相互作用.
主要方法:
- 密度函数理论 (DFT) 计算以确定原子之间的相互作用能量.
- 模拟Canonical Monte Carlo (CMC) 模拟以模拟不同温度和覆盖范围的表面配置.
- 反应分子动力学 (RMD) 模拟以评估体迁移和地下透.
主要成果:
- DFT揭示了最近邻近的F adatoms之间的排斥,但在Al上F-O对之间的吸引力.
- CMC 模拟显示,在低温 (<600 K) 和覆盖面 (<0.2 ML) 上,F adatoms 在 O adatom 岛屿中分散,在 Al111 上,形成一个稳定的六角形模式,直至>1200 K.
- 与O adatoms相比,F adatoms表现出更高的表面移动性和地下透能力,这是DFT和RMD证实的.
结论:
- 该研究提供了对Al表面F和O共吸附的详细原子学理解,突出了竞争相互作用的作用.
- 这些发现有助于理解含化合物对Al和Al2O3的热蚀刻机制.
- 这项研究有助于设计和优化在含的环境中运行的基于的设备.
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