Origin of strange vibrational spectra of NO on Pt(111) surface

Hideaki Aizawa; Yoshitada Morikawa; Shinji Tsuneyuki; Katsuyuki Fukutani; Takahisa Ohno

doi:10.1380/ejssnt.2007.122

Regular Papers

Origin of strange vibrational spectra of NO on Pt(111) surface

Hideaki Aizawa, Yoshitada Morikawa, Shinji Tsuneyuki, Katsuyuki Fukutani, Takahisa Ohno

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Keywords: Density functional calculations, Electron energy loss spectroscopy (EELS), Infrared reflection absorption spectroscopy (IRAS), Nitrogen Oxides, Platinum

JOURNAL FREE ACCESS

2007 Volume 5 Pages 122-125

DOI https://doi.org/10.1380/ejssnt.2007.122

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Abstract

By first-principles calculations for NO adsorbed on Pt(111) surface, we found strange behaviors of peak intensities in vibrational spectra of high-resolution electron energy loss spectroscopy (HREELS) and infrared reflection absorption spectroscopy (IRAS). For NO/Pt(111) at a high coverage, the peak intensity of fcc-hollow species is about 10 times smaller than that of atop species, although the numbers of both species on the surface are equal. By analyzing the charge density distributions, it was found that an electron transfer between the NO molecule and the surface Pt atom at the atop site takes place as the N-O bond at the fcc-hollow site vibrates, resulting in a screened dynamic dipole moment.[DOI: 10.1380/ejssnt.2007.122]

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