NDLI: Density functional study of ethylene adsorption on small gold, palladium and gold-palladium binary clusters

Content Provider	Springer Nature Link
Author	Zhao, Shuang Li, GuoZhi Liu, JunNa Ren, YunLai Lu, WeiWei Wang, JianJi
Copyright Year	2014
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.
Starting Page	1
Ending Page	8
Page Count	8
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	68
Issue Number	9
e-ISSN	14346079
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-09-24
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Clusters and Nanostructures Atomic, Molecular, Optical and Plasma Physics Physical Chemistry Quantum Physics Quantum Information Technology, Spintronics Spectroscopy/Spectrometry Nonlinear Dynamics
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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