Ti3C2T2.zip
收藏DataCite Commons2025-06-01 更新2024-08-19 收录
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https://figshare.com/articles/dataset/Ti3C2T2_zip/25236772/1
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资源简介：
The files support the work "Unveiling the Role of Termination Groups in Stabilizing MXenes in Contact with Water". The work provides a computational analysis of the degradation processes at the interface between MXene basal planes and water using enhanced sampling <i>ab initio</i> molecular dynamics simulations and symbolic regression analysis. ZIP file Ti3C2T2.zip contains 3 folders: "Optimized_structures", "INCARs" and "SISSO". "Optimized_structures" folder contains 8 .cif files of Ti<sub>3</sub>C<sub>2</sub><i>T</i><sub>2</sub> MXene surfaces with different terminations <i>T</i>. "INCARs" folder contains 3 INCAR files for VASP software, that were used for cell optimization, slow growth molecular dynamics and constrained molecular dynamics. Files for SISSO symbolic regression, including the dataset with physics-based descriptors, such as work function, <i>d</i>-band center, Ti vibration frequencies, can be found in "SISSO" folder.
提供机构：
figshare
创建时间：
2024-02-17
