B3LYP optimized Coordinates of Realistic Models of Amorphous Silica Material
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The B3LYP/6-31G(d,p) optimized coordinates of the considered amorphous silica slabs are provided as CIF files in a zipped unique file. The user can extract the zip file and choose the silica model based on the hydroxyl group density. The user should acknowledge the main reference. Please quote the associated paper: Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations. P. Ugliengo, M. Sodupe, F. Musso, I.J. Bush, R. Orlando and R. Dovesi. Adv. Mater. 2008, 20, 4579-4583 https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.200801489
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Zenodo创建时间：
2020-04-30
