1,2-Dibromoethane on Cu(100): Bonding structure and transformation to C2H4

Jong-Liang Lin, Yi Shiue Lin, Jain Jung Shih, Kuan Huang Kuo, Shu Kuan Lin, Tz Shiuan Wu, Ming Yi Shiu

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Abstract

Temperature-programmed reactiondesorption, mass spectrometry, reflection-absorption infrared spectroscopy, x-ray photoelectron spectroscopy, and density functional theory calculations have been employed to explore the reaction and bonding structure of 1,2-C2H4Br2 on Cu(100). Both the trans and gauche conformers are found to dissociate by breaking the C-Br bonds on clean Cu(100) at 115 K, forming C2H 4 and Br atoms. Theoretical investigations for the possible paths of 1,2-C2H4Br2 → C2H4 2Br on Cu(100) suggest that the barriers of the trans and gauche molecules are in the ranges of 0-4.2 and 0-6.5 kcalmol, respectively. The C-Br scission temperature of C2H4Br2 is much lower than that (∼170 K) of C2H5Br on Cu(100). Adsorbed Br atoms can decrease the dissociation rate of the 1,2-C2H4Br 2 molecules impinging the surface. The 1,2-C2H 4Br2 molecules adsorbed in the first monolayer are structurally distorted. Both the trans and gauche molecules exist in the second monolayer, but with no preferential adsorption orientation. However, the trans molecule is the predominant species in the third or higher layer formed at 115 K. The layer structure is not thermally stable. Upon heating the surface to 150 K, the orientation of the trans 1,2-C2H4Br2 molecules in the layer changes, leading to the rotation of the BrCCBr skeletal plane toward the surface normal on average and the considerable growth of the CH2 scissoring peak. On oxygen-precovered Cu(100), decomposition of 1,2-C2H4Br2 to form C2H4 is hampered and no oxygenated hydrocarbons are formed. The presence of the oxygen atoms also increases the adsorption energy of the second-layer molecules.

Original languageEnglish
Article number064706
JournalJournal of Chemical Physics
Volume135
Issue number6
DOIs
Publication statusPublished - 2011 Aug 14

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Lin, J-L., Lin, Y. S., Shih, J. J., Kuo, K. H., Lin, S. K., Wu, T. S., & Shiu, M. Y. (2011). 1,2-Dibromoethane on Cu(100): Bonding structure and transformation to C2H4. Journal of Chemical Physics, 135(6), [064706]. https://doi.org/10.1063/1.3624348