Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory

Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03582B, CommunicationÁngel Morales-García, Rosendo Valero, Francesc Illas Suitable and practical way to estimateOgap of TiO2 nanoparticles containing up to thousands of atoms from computationally affordable relativistic all-electron calculations with a numerical atomic centered orbital basis set. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - July 10, 2018 Category: Chemistry Authors: Ángel Morales-García Source Type: research