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AdsorPy: A Python Package for Lattice-Based Random Sequential Adsorption Simulations

delete2026-06-03
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OA
AI
J
Joost F. W. Maas
I
Ilker Tezsevin
M
Marc J. M. Merkx
T
Tania E. Sandoval *
A
Adriaan J. M. Mackus *
DOI：10.1021/acs.jctc.5c01967delete
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摘要

摘要

En 中文
基于晶格的随机顺序吸附（RSA）模拟可用于研究表面上的形状随机堆积，特别是二维晶格上的分子吸附。原子层沉积（ALD）及其延伸技术区域选择性ALD（AS-ALD）已在半导体工业的纳米电子制造中找到应用。在这些技术沉积过程中，表面上的分子堆积——就密度和排列而言——很大程度上分别决定了生长速率和选择性。打包的AdsorPy脚本执行基于分子二维轮廓的RSA模拟，并提供有关堆积特性的定量信息。该脚本提供了与其他材料科学中使用的计算方法（如密度泛函理论计算）的便捷集成。RSA模拟可用于例如在AS-ALD过程中对抑制剂物种的选择做出明智决策。使用该脚本演示了各种案例场景，以匹配相关实验条件，如不同的剂量方案。
Keyword:
Adsorption
Atomic layer deposition
Inhibitors
Molecules
Precursors

期刊

Journal of Chemical Theory and Computation 封面图
Journal of Chemical Theory and Computation
IF:
5.5
论文数:
1.1W
被引数:
5.4W

机构

U
Universidad Técnica Federico Santa María
学者数:
457
论文数: 266
被引数: 12
E
Eindhoven University of Technology
学者数:
1.6W
论文数: 1.5W
被引数: 2.2W
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