Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375997 | Chemical Physics | 2008 | 8 Pages |
Abstract
For the reference system, bare Ni6, we calculated two stable octahedron-like isomers in D3d and Cs symmetry, each with eight unpaired electrons. The latter structure features a broken Ni-Ni bond. We determined only few stable locations of the impurity atoms H, C, or O at the cluster Ni6. The binding energies of these impurities to Ni6 increase from 305Â kJ/mol for H in a bridge position, to 419Â kJ/mol for O in a three-fold position, and 682Â kJ/mol for C in a four-fold position. Calculated detachment energies of Ni atoms from Ni6 and Ni6+ agree well with experiment. Ligand detachment energies of XNi6 suggest that XÂ =Â H binds weaker to the cluster than a Ni atom, XÂ =Â C or O bind stronger. The clusters XNi6 show some similarities to their smaller congeners XNi4 and XNi5, but also notable differences which emphasize the molecule-like individual character of these cluster compounds.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Petko St. Petkov, Georgi N. Vayssilov, Sven Krüger, Notker Rösch,