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Martinez, Jose Ignacio
Instituto de Ciencia de Materiales de Madrid
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 20232D Co‐Directed Metal–Organic Networks Featuring Strong Antiferromagnetism and Perpendicular Anisotropycitations
- 2020Production and processing of graphene and related materials
- 2020Production and processing of graphene and related materialscitations
- 2011On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxidescitations
- 2011Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfacescitations
- 2010Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculationscitations
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article
Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces
Abstract
The formation energies of nanostructures play an important role in determining their properties, including their catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we used density functional theory (DFT) to calculate the formation energies of (2,2) nanorods, (3,3) nanotubes, and the (110) and (100) surfaces. These formation energies can be described semiquantitatively (mean absolute error ≈ 0.12 eV) by the fraction of metal−oxygen bonds broken and the metal d-band and p-band centers in the bulk metal oxide.