Computational data of the TiO2/TiOF2 interface (DFT)
收藏DataCite Commons2026-03-30 更新2026-05-04 收录
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资源简介：
Summation of the computational results obtained from the DFT simulations of the stoichiometric TiO2/TiOF2 interface (junction between the corresponding (0 0 1) and (1 0 0) surfaces): optimized geometry, Bader charges, average potential profile, numerical data for the workfuction calculation (interface and seperate models) and DOS distribution as numerical data (.xlsx file). Additional .cube files of the charge density for the interface model and seperated phases.
提供机构：
Gdańsk University of Technology
创建时间：
2026-03-29
