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. 2018 Nov 13;23(11):2958. doi: 10.3390/molecules23112958

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© 2018 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Total (DOS) and projected density (PDOS) of states on different oxygen species of: (a) the NP in vacuum calculated with the PBE functional; (b) the NP in vacuum calculated with the B3LYP functional; (c) the NP with a QM water monolayer; (d) with a QM/MM water multilayer and the CF LJ parameters; and (e) with a QM/MM water multilayer and the TIP3P LJ parameters. In each panel, the band gap and the energy shift of the valence and conduction band edges with respect to the vacuum NP model in a vacuum are given in eV. The zero energy is set to the vacuum level. Panels (b,c) are from previous work by some of the authors [28].