Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 33, Pages 15143-15147Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp02602f
Keywords
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Funding
- Ministerio de Ciencia e Innovacion (MICINN), Spain [CTQ2008-06549-C02-01, CTQ2008-06549-C02-02]
- Consolider Ingenio [CSD2006-0003]
- Generalitat de Catalunya [2009SGR462, 2009SGR259]
- XRQTC
- ICIQ Foundation
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The adsorption of a polyoxometalate (POM) on a metal surface has been studied by means of a periodic plane wave DFT based method for the first time. In particular, we have analysed the most favourable adsorption sites of anion [SiW12O40](4-) on the Ag(111) surface and computed the infrared spectrum. Despite the intrinsic complexity of the system we have been able to fairly reproduce the observed IR spectrum and unambiguously discern the signal corresponding to W-O-Ag symmetric stretching, which appears at around 800 cm(-1).
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