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. 2013 Jun 10;6(6):2372–2392. doi: 10.3390/ma6062372

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© 2013 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 license (http://creativecommons.org/licenses/by/3.0/).

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Isodensity surfaces (0.03 e/bohr³) of the key molecular orbitals of the Ti₂₄O₅₀H₄ cluster, calculated at the DFT/B3LYP/LANL2DZ level in water: (a) highest occupied valence band orbital; (b) lowest unoccupied conduction band orbital.