Research data for "Structure and Bonding in Amorphous Red Phosphorus"
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https://zenodo.org/record/7613296
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资源简介：
This dataset supports the paper: "Structure and Bonding in Amorphous Red Phosphorus". The paper is online here: https://doi.org/10.1002/anie.202216658.
The following .xyz and .cif files are provided in a compressed .zip file:
"Optimised_phosphorus_models.zip": the atomic structures of various phosphorus modifications, including three representative models of amorphous phosphorus, as well as black phosphorus, white phosphorus, violet phosphorus, fibrous phosphorus, and three phosphorus nanorods, which are all fully optimised using DFT with van der Waals corrections (i.e., PBE+D3).
创建时间：
2023-05-04
