QTNano - Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites, The Journal of Physical Chemistry C, 127, 13667 (2023)

Raw data of the published paper - https://doi.org/10.1021/acs.jpcc.3c01894 This dataset contains DFT calculations with van der Waals corrections (D3) to explore the role of monovalent cations (Li, Na, K, Rb, Cs) in passivating 2D perovskite ultrathin films (A2(MAn–1)PbnI3n+1, n = 1, 2).已发表论文的原始数据——https://doi.org/10.1021/acs.jpcc.3c01894 本数据集包含带有范德华（van der Waals）D3校正的密度泛函理论（Density Functional Theory, DFT）计算结果，用于探究一价阳离子（锂Li、钠Na、钾K、铷Rb、铯Cs）在钝化二维钙钛矿超薄薄膜（A2(MAn–1)PbnI3n+1，n = 1, 2）中的作用。