Data underlying the publication: Packing of inhibitor molecules during area-selective atomic layer deposition studied using random sequential adsorption simulations

This dataset includes raw and processed data published in manuscript "Packing of inhibitor molecules during area-selective atomic layer deposition studied using random sequential adsorption simulations". Area-selective atomic layer deposition (ALD) can be achieved by functionalization of the area where no growth is desired with inhibitor molecules. The packing of these inhibitor molecules, in terms of molecule arrangement and surface density, plays a vital role in deactivating the surface by blocking the precursor adsorption. Here, we performed random sequential adsorption (RSA) simulations to investigate the packing of small molecule inhibitors (SMIs) on a surface to predict how effective the SMI blocks precursor adsorption. We demonstrated that RSA simulations provide an insightful and straightforward method for screening SMIs in terms of their potential for area-selective ALD. This Dataset includes all the simulation and experimental data used in the manuscript. In the 'Processed data" folder, the reader can find the Matlab code to run RSA simulations, original figure files and data files. The "Raw data" folder includes all Matlab input and outputs without any editing.

本数据集包含发表于论文《采用随机顺序吸附模拟研究区域选择性原子层沉积过程中抑制剂分子的堆积行为》的原始与处理后数据。区域选择性原子层沉积（area-selective atomic layer deposition, ALD）可通过在无需薄膜生长的区域修饰抑制剂分子实现。此类抑制剂分子的堆积行为（包括分子排布与表面密度），在通过阻断前驱体吸附实现表面失活的过程中起到至关重要的作用。本研究开展随机顺序吸附（random sequential adsorption, RSA）模拟，探究表面小分子抑制剂（small molecule inhibitors, SMIs）的堆积行为，以预测其阻断前驱体吸附的效果。本研究证实，随机顺序吸附模拟可作为一种兼具直观性与深刻洞察价值的方法，用于筛选具备区域选择性原子层沉积应用潜力的小分子抑制剂。本数据集包含该论文所用的全部模拟与实验数据。在"Processed data"文件夹中，读者可找到用于运行随机顺序吸附模拟的Matlab代码、原始图形文件与数据文件；"Raw data"文件夹则包含所有未经任何编辑的Matlab输入与输出文件。