Abstract
Two possible adsorption sites of formate on the Ni(110) surface were investigated by local spin density functional calculations. The results for the model clusters, (HCOO)Ni 4 ad (HCOO)Ni 7 corresponding to the two adsorption sites, support the assignment by Jones et al., that is, the formate species is adsorbed with the oxygen atoms on top of the nickel atoms. The vibrational frequencies of HCOO obtained for (HCOO)Ni 4 agree well with the experimental values for HCOO/Ni(110).
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