Article ID Journal Published Year Pages File Type
9577915 Chemical Physics Letters 2005 5 Pages PDF
Abstract
A systematic density functional theory study on the structures and binding energies of triplatinum carbonyls Pt3(CO)xq, with x = 1-6 and q = 0, −1, reveals an anomalous trend in binding energies of the CO ligands to the triangular platinum core, with the first three ligands strongly bound at terminal Pt sites, followed by weaker bound ligands at Pt-Pt bridge sites for x = 4-6. This work provides a novel explanation to the anomalous CO binding trend reported in mid-1990s from collision-induced dissociation and photodissociation experiments.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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