Theoretical investigations of the interaction of silver trimer with ethylene molecule

The interaction of silver trimer with ethylene molecule is investigated within the density functional framework using the Becke exchange and Perdew–Wang (91) correlation functionals. Structural forms and electronic properties (binding energy and ionization potential) of the cluster–molecule complex are determined. Ag3–C2H4 forms two isomers. In agreement with the experimental results, the computed ionization potential of the more stable isomer is lower than that of the bare Ag3 cluster.