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- W2035582242 endingPage "7010" @default.
- W2035582242 startingPage "7001" @default.
- W2035582242 abstract "The interaction of ${mathrm{N}}_{2}$ with the Cr (110) surface is analyzed using the ab initio Hartree-Fock method and a ${mathrm{Cr}}_{5}{mathrm{N}}_{2}$ cluster. Our results indicate that the tilted state is energetically favored over perpendicular adsorption. The Mulliken ${mathrm{surface}ensuremath{rightarrow}mathrm{N}}_{2}$ charge transfer, overlap populations as well as $mathrm{N}ensuremath{-}mathrm{N}$ distances increase in the tilted configuration. We also analyze the stretching frequencies, geometrical parameters, natural bond orbital populations, density of states, orbital energies, charge-density distribution and orbital contours. We propose a model to explain the catalytic dissociation of ${mathrm{N}}_{2}$ on the Cr (110) surface." @default.
- W2035582242 created "2016-06-24" @default.
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- W2035582242 date "1997-09-15" @default.
- W2035582242 modified "2023-09-27" @default.
- W2035582242 title "Interaction mechanism ofN2with the Cr (110) surface" @default.
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- W2035582242 doi "https://doi.org/10.1103/physrevb.56.7001" @default.
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