Coverage-Dependent Stability of RuxSiy on Ru(0001): A Comparative DFT and XPS Study

This repository contains the library of computational structures generated and used for our study "Coverage-dependent stability of RuxSiy on Ru(0001): a comparative DFT and XPS study" (https://doi.org/10.1039/D4CP04069D). The final processed data is compiled into a single ASE-compatible database file (https://wiki.fysik.dtu.dk/ase/ase/db/db.html), `RuSi-PCCP-Data.db`.本仓库包含了我们在研究《Ru(0001)表面RuxSiy的覆盖度依赖性稳定性：密度泛函理论（Density Functional Theory，DFT）与X射线光电子能谱（X-ray Photoelectron Spectroscopy，XPS）对比研究》（https://doi.org/10.1039/D4CP04069D）中生成并使用的计算结构库。最终处理完成的数据被整合为单个兼容ASE（Atomic Simulation Environment）的数据库文件（https://wiki.fysik.dtu.dk/ase/ase/db/db.html），文件名为`RuSi-PCCP-Data.db`。