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Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces

The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density functional theory (DFT) calculated formation energies of (2,2) nanorods, (3,3) nanotubes, and the (110) and (100) surfaces may be described semi-quantitatively by the fraction of metal--oxygen bonds broken and the bonding band centers in the bulk metal oxide.

preprint2010arXivOpen access
D. J. MowbrayJ. I. MartinezF. Calle-VallejoJ. RossmeislK. S. ThygesenK. W. JacobsenJ. K. Norskov
cond-mat.mtrl-sci
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Open access7 authors1 topic
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D. J. MowbrayJ. I. MartinezF. Calle-VallejoJ. RossmeislK. S. ThygesenK. W. JacobsenJ. K. Norskov

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