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- W2142435272 abstract "Using high-resolution electron energy loss spectroscopy we investigated the coverage-dependent vibrational properties of ammonia chemisorbed on Ru(001). With increasing coverage we find a drastic red shift of 100 cm’1 for the ammonia symmetric deformation mode. Based on results for ammonia layers containing diVerent isotopic species, such as NH 3 as well as partially and totally deuterated ND x H 3’x , this red shift can be identified as a dominantly static shift (no dynamical coupling). Based on DFT model calculations, the origin of this shift can be understood as a Stark shift due to the electric fields produced by the static NH 3 dipoles within the adlayer. Calculations for isolated ammonia and for ammonia adsorbed on small Ru clusters, both in the fields of neighboring electric dipoles, can well reproduce the sign and magnitude of the observed red shift and for this molecular system allow a clear distinction between pure electrostatic and adsorption-induced (chemical ) eVects. We show that as a consequence of the electric field, the ammonia molecule opens the H‐N‐H angle and a softening of the symmetric deformation mode occurs. © 1999 Elsevier Science B.V. All rights reserved." @default.
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- W2142435272 date "1999-06-01" @default.
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- W2142435272 title "Identification of a vibrational Stark shift within an adsorbate layer: NH3 on Ru(001)" @default.
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- W2142435272 doi "https://doi.org/10.1016/s0039-6028(99)00514-2" @default.
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