Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 33, 2011
Previous Article Next Article

Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4 on Ag(111)

Author affiliations

Abstract

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.

Graphical abstract: Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)

Back to tab navigation

Supplementary files

Publication details

The article was received on 19 Nov 2010, accepted on 09 Jun 2011 and first published on 11 Jul 2011


Article type: Paper
DOI: 10.1039/C0CP02602F
Phys. Chem. Chem. Phys., 2011,13, 15143-15147

  •   Request permissions

    Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4 on Ag(111)

    X. Aparicio-Anglès, A. Clotet, C. Bo and J. M. Poblet, Phys. Chem. Chem. Phys., 2011, 13, 15143
    DOI: 10.1039/C0CP02602F

Search articles by author

Spotlight

Advertisements