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Using ab initio calculations based on density functional theory (DFT), we propose a geometrical structure for MoOx monolayers recently grown on O/ Cu3Au(100) substrates. The proposed structure reproduces the p(2x2) symmetry found by scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED), as well as the intermediate oxidation state between Mo(IV) and Mo(VI) identified by X-ray photoelectron spectroscopy (XPS). Simulated STM images assign the bright spots in the experimental images to oxygen 2p states.
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| Authors: | George C.S. Valadares, F.M.T. Mendes, M. Dionízio Moreira, A.A. Leitão, H. Niehus, Rodrigo B. Capaz, C.A. Achete | |
| Journal: | Chemical Physics | |
| Year: | 2012 | |
| DOI: | 10.1016/j.chemphys.2012.07.017 | |
| Publication date: | 06-08-2012 |
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