Abstract
Density functional theory calculations were performed to investigate the structural and energetic properties of chemisorbed Au n -(C2H4) x and Pd n -(C2H4) x complexes, with n = 2 − 4 and x = 1 − 4. Adsorption in π-bonded mode dominates in Au n -(C2H4) x species irrespective of x while the di-σ mode can be formed in the most stable Pd n -(C2H4) x species. The adsorption energy decreases as the number of C2H4 molecules increases in Au n -(C2H4) x with n ⩽ 4 and Pd n -(C2H4) x with n ⩽ 3. The adsorption of one C2H4 molecule on bimetallic Au/Pd clusters has also been studied. The C2H4 molecule prefers binding to Pd atoms in π-bonded configuration on Au/Pd clusters. The net charge transfer and the typical shift in the vibrational frequencies of C2H4 have also been determined and discussed.
Published Version
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