The chemisorption of spin polarised NO on Ag{111} |
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Authors: | Manuel Prez Jigato David A King Akio Yoshimori |
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Institution: | Manuel Pérez Jigato, David A. King,Akio Yoshimori |
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Abstract: | Spin-density functional theory calculations are presented for NO adsorbed on Ag{111}. The ground state for the monomeric species is chemisorbed in an upright configuration, but retains 90% of the spin-density of the free molecule, in the molecular 2π* orbital. In constrast, two NO molecules in upright configuration chemisorbed at neighbouring fcc and hcp sites have zero spin-density, and charge density difference plots demonstrate π bonding as in the free dimer, (NO)2. |
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