Structures and relative energies of conformers of .
Binding sites and electrostatic potential on the disordered cluster.
HOMO and LUMO of the cubocatahedral structure of .
transition state, binding to three surface Au atoms.
Geometries of binding to as well as the splitting transition state and final product.
Spin densities of the cuboctahedral (F) and disordered (A) clusters.
Geometries of and clusters. Gold and palladium nonbinding sites are colored yellow and blue, respectively, and binding sites are colored orange and purple, respectively.
Geometries of , , and binding to Pd containing Au clusters.
Spin density of the complex.
Spin density of cluster.
Binding energy ranges of various species to .
Change in binding energy (in ) for several molecular pairs.
Binding energies (in ) of species to clusters calculated with the BLYP/DNP-DEC/MOMI method.
Binding energies (in ) of different species to clusters calculated with BLYP/DNP-RAE/FOFI.
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