Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0039-6028(03)00436-9
Title: Covalent binding of cyclohexene, 1,3-cyclohexadiene and 1,4-cyclohexadiene on Si(1 1 1)-7 × 7
Authors: Tao, F.
Wang, Z.H.
Xu, G.Q. 
Keywords: Alkenes
Chemisorption
Density functional calculations
Electron energy loss spectroscopy (EELS)
Silicon
Surface chemical reaction
Visible and ultraviolet photoelectron spectroscopy
X-ray photoelectron spectroscopy
Issue Date: 1-May-2003
Citation: Tao, F., Wang, Z.H., Xu, G.Q. (2003-05-01). Covalent binding of cyclohexene, 1,3-cyclohexadiene and 1,4-cyclohexadiene on Si(1 1 1)-7 × 7. Surface Science 530 (3) : 203-215. ScholarBank@NUS Repository. https://doi.org/10.1016/S0039-6028(03)00436-9
Abstract: The adsorption reactions and binding configurations of cyclohexene, 1,3-cyclohexadiene and 1,4-cyclohexadiene on Si(1 1 1)-7 × 7 were studied using high-resolution electron energy loss spectroscopy (HREELS), ultraviolet photoelectron spectroscopy (UPS), X-ray photoelectron spectroscopy (XPS) and DFT calculation. The covalent attachments of these unsaturated hydrocarbons to Si(1 1 1)-7 × 7 through the formation of Si-C linkages are clearly demonstrated by the observation of the Si-C stretching mode at 450-500 cm-1 in their HREELS spectra. For chemisorbed cyclohexene, the involvement of πC=C in binding is further supported by the absence of C=C stretching modes and the disappearance of the πC=C photoemission. The chemisorption of both 1,3-cyclohexadiene and 1,4-cyclohexadiene leads to the formation of cyclohexene-like intermediates through di-σ bonding. The existence of one πC=C bond in their chemisorbed states is confirmed by the observation of the C=C and (sp2)C-H stretching modes and the UPS and XPS results. DFT calculations show that [4 + 2]-like cycloaddition is thermodynamically preferred for 1,3-cyclohexadiene on Si(1 1 1)-7 × 7, but a [2 + 2]-like reaction mechanism is proposed for the covalent attachment of cyclohexene and 1,4-cyclohexadiene. © 2003 Published by Elsevier Science B.V.
Source Title: Surface Science
URI: http://scholarbank.nus.edu.sg/handle/10635/93405
ISSN: 00396028
DOI: 10.1016/S0039-6028(03)00436-9
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