C2H4 adsorption on Cu(210), revisited: bonding nature and coverage effects

Shuichi Amino; Elvis Arguelles; Wilson Agerico Diño; Michio Okada; Hideaki Kasai

doi:10.1039/c6cp02488b

C2H4 adsorption on Cu(210), revisited: bonding nature and coverage effects

Phys Chem Chem Phys. 2016 Aug 24;18(34):23621-7. doi: 10.1039/c6cp02488b.

Authors

Shuichi Amino¹, Elvis Arguelles¹, Wilson Agerico Diño², Michio Okada³, Hideaki Kasai⁴

Affiliations

¹ Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan.
² Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan and Center for Atomic and Molecular Technologies, Osaka University, Suita, Osaka 565-0871, Japan. wilson@dyn.ap.eng.osaka-u.ac.jp and Joining and Welding Research Institute, Osaka University, Ibaraki, Osaka 567-0047, Japan.
³ Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan.
⁴ National Institute of Technology, Akashi College, Akashi, Hyogo 674-8501, Japan and Institute of Industrial Science, The University of Tokyo, Komaba, Meguro, Tokyo 153-8501, Japan and Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan.

PMID: 27506302
DOI: 10.1039/c6cp02488b

Abstract

With the aid of density functional theory (DFT)-based calculations, we investigate the adsorption of C2H4 on Cu(210). We found two C2H4 adsorption sites, viz., the top of the step-edge atom (S) and the long bridge between two step-edge atoms (SS) of Cu(210). The step-edge atoms on Cu(210) block the otherwise active terrace sites found on copper surfaces with longer step sizes. This results in the preference for π-bonded over di-σ-bonded C2H4. We also found two stable C2H4 adsorption orientations on the S- and SS-sites, viz., with the C2H4 C[double bond, length as m-dash]C bond parallel (fit) and perpendicular (cross) to [001]. Furthermore, we found that the three peaks observed in previous temperature programmed desorption (TPD) experiment [Surf. Sci., 2011, 605, 934-940] could be attributed to C2H4 in the S-fit or S-cross, S-fit and S-cross-fit (S-cross and S-fit configurations that both exist in the same unit cell) configurations on Cu(210).