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- W2800545814 abstract "In this work, we revisited the theoretical morphology of baryte for determining the character (flat, stepped, and kinked) and the different profiles (or terminations) of the crystal faces, and presented an accurate ab initio study of the structures and surface energies at 0 K of the low-index (001), (011), (210), (101), (100), (010), (201), (012), and (211) baryte faces, by using the hybrid Hartree–Fock/density functional B3LYP Hamiltonian. According to the surface energy values, the stability order of the baryte faces was found to be (210) ≅ (001) < (211) < (101) < (010) < (011) < (201) ≅ (100) < (012). Then, the equilibrium shape of baryte was drawn and compared with the previous ones obtained at an empirical level. This is a preliminary work, which is necessary to successively evaluate the influence of water and/or impurities adsorption on the most important baryte surfaces, both at equilibrium and during growth. Indeed, to evaluate these adsorption effects on the crystal morphology, it is fundamental an in-depth analysis of the structure and energetics of the crystal faces acting as substrates." @default.
- W2800545814 created "2018-05-17" @default.
- W2800545814 creator A5057795105 @default.
- W2800545814 creator A5063269669 @default.
- W2800545814 date "2018-04-24" @default.
- W2800545814 modified "2023-10-17" @default.
- W2800545814 title "Ab Initio Calculations of the Main Crystal Surfaces of Baryte (BaSO<sub>4</sub>)" @default.
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- W2800545814 doi "https://doi.org/10.1021/acs.cgd.8b00460" @default.
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