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- W2088024681 abstract "The chemisorption of NH3 on Pt(111) has been studied using several Pt10 clusters that model different adsorption sites of the Pt(111) surface. Ab initio methods have been used to obtain a theoretical estimate of several spectroscopic features that can be directly compared to experiment. The comparison includes the variation of the difference between the 3a1 and 1e levels, the vibrational frequency shifts and the order of stability on different surface sites. Chemisorption at the on-top site is predicted to be favoured, the calculated interaction energy appears to be quite close to the experimental estimate, and it is suggested that NH3 chemisorbs molecularly, in an N-down orientation, with an equilibrium geometry representing a small distortion from the gas-phase molecular geometry and no azimuthal preference, in good agreement with ESDIAD experiments. Constrained space orbital variation (CSOV) analysis of the interaction has also been performed using a Hartree–Fock wave function. This analysis shows that the leading bonding mechanisms are substrate polarisation and charge transfer from ammonia to the surface." @default.
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- W2088024681 date "1999-06-01" @default.
- W2088024681 modified "2023-10-12" @default.
- W2088024681 title "Ab initio cluster model approach to the chemisorption of NH3 on Pt(111)" @default.
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- W2088024681 doi "https://doi.org/10.1016/s0039-6028(99)00353-2" @default.
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