Ab Initiomodeling of Near-Edge EELS spectra for chemisorbed molecules.

Nanotechnology
Haili JiaPaulette Clancy

Abstract

Electron energy loss spectroscopy (EELS) has recently been applied to probe chemisorbed molecules on metal nanostructures, but a fundamental understanding of the correlation between these spectra and the electronic structures of the adsorbates has been limited. We report here on the insights afforded by time-dependent density functional theory to decipher the energy loss near edge structure (ELNES) of EELS spectra associated with chemisorption. These first-principles calculations simulate the ELNES-EELS spectra for chemisorbed CO on various facets of Au and Pt. Computational predictions of key signatures such as the 'red shift' and reductions in the peak intensity of the 2π* and 6σ* peaks, as compared to free CO in the gas phase, are validated in comparison to experimentally collected EELS spectra. These signatures are revealed to arise from changes in the electronic structure in terms of unoccupied density of states associated with the chemisorption process. They are consistent with a Blyholder model that incorporates donation and back-donation of electrons. They are also characteristic of the chemisorption process, such as the choice of metal, site of adsorption and the coverage and distribution of adsorbates. Our simulations...Continue Reading

References

Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Apr 21, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·E W TaitN D M Hine

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