American Chemical Society
jp5b02383_si_001.pdf (5.99 MB)

Reconstruction of Low-Index α‑V2O5 Surfaces

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journal contribution
posted on 2015-05-14, 00:00 authored by Henrik H. Kristoffersen, Horia Metiu
Density functional theory (DFT) calculations with a PBE+U functional and a larger supercell than used previously find that that the (100) and (001) surfaces reconstruct. These reconstructions involve fairly extensive rearrangements of the surface atoms and lead to changes in the density of states and the energies of oxygen-vacancy formation.