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- W127912959 abstract "A cluster approach was used to model the amorphous silica as a tridentate ligand of the Ni3cII site, using the density functionnal theory. The geometry of mono- and dicarbonyl NiII complexes, identified by IR spectroscopy, was studied. Cluster models of Ni bound ions were investigated versus the net charge of the complex and the coordination of NiII ions. Simple ligands (OH−, H2O) were first used to model SiO− and SiOH or Si-O-Si fragments. A cluster composed of the (SiO−, SiOH, Si-O-Si) groups corresponding to a 1+ charged NiII3c complex reproduced well the NiO distances found by EXAFS and gave satisfying calculated CO frequencies for the mono- and the dicarbonyl complexes. With silica clusters of larger size (cycles), the CO bond length was very close to that of free CO in neutral complexes whereas it decreases in the 1+ charged complexes." @default.
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- W127912959 date "2000-01-01" @default.
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- W127912959 title "A DFT Study of CO Adsorption on NiII Ions 3-Fold Coordinated to Silica" @default.
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- W127912959 doi "https://doi.org/10.1007/0-306-46950-2_15" @default.
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