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- W2053485144 abstract "A classical molecular dynamics study is applied to simulate the scattering of NO from Pt(111) in the energy range of 0.3–1 eV. The solid consists of a large number of crystal atoms that interact via an anharmonic nearest‐neighbor potential. The NO–Pt(111) interaction potential is constructed as a pairwise additive potential with a well depth of 1 eV for the N end of the molecule towards the surface and purely repulsive for the O end. The in‐plane scattering results obtained with this model potential are compared with recent experiments for NO–Pt(111). The angular intensity distributions, the final translational energy, as well as the rotational energy distributions with the corresponding alignment are in qualitative agreement with those experimental results. A detailed examination of the collision dynamics shows that multiple collisions with the surface results predominantly in superspecular scattering. The rotational angular momentum of the scattered molecules exhibits a preference for cartwheeling alignment and the rotational energy distributions for specular and normal exit angles can be described with a Boltzmann distribution, whereas for grazing exit angles they are distinctly non‐Boltzmann. The latter structure results from a cutoff in the rotational excitation by the attraction of the well. The high rotational excitation clearly originates from molecules that initially are oriented with the O end towards the surface, whereas for the low rotational excitation this orientation preference disappears." @default.
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- W2053485144 date "1996-06-01" @default.
- W2053485144 modified "2023-10-17" @default.
- W2053485144 title "Orientation and energy dependence of NO scattering from Pt(111)" @default.
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- W2053485144 doi "https://doi.org/10.1063/1.471582" @default.
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