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1,2-Dibromoethane on Cu(100): Bonding structure and transformation to C2H4
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10.1063/1.3624348
/content/aip/journal/jcp/135/6/10.1063/1.3624348
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/6/10.1063/1.3624348

Figures

Image of FIG. 1.
FIG. 1.

Temperature-programmed desorption spectra collected for m/z 107 (C2H4Br+) at the indicated 1,2-C2H4Br2 exposures on clean Cu(100) and oxygen-precovered Cu(100).

Image of FIG. 2.
FIG. 2.

Temperature-programmed reaction/desorption spectra of Cu(100) and oxygen-precovered Cu(100) after dosing the indicated 1,2-C2H4Br2 exposures at 115 K. C2H3 + ion (m/z 27) was followed for ethylene desorption.

Image of FIG. 3.
FIG. 3.

Ion intensities of 25 (C2H+), 26 (C2H2 +), 27 (C2H3 +), and 107 (C2H4Br+) amu measured in five different conditions. The duration of each panel is 30 s.

Image of FIG. 4.
FIG. 4.

Temperature-programmed desorption spectra of C2H4 on Cu(100) and O/Cu(100). C2H3 + ion was measured.

Image of FIG. 5.
FIG. 5.

Reflection-absorption infrared spectra measured after adsorption of 1,2-C2H4Br2 on Cu(100) at 115 K.

Image of FIG. 6.
FIG. 6.

Temperature-dependent reflection-absorption infrared spectra of 1,2-C2H4Br2 on Cu(100). All of the spectra were taken at 115 K.

Image of FIG. 7.
FIG. 7.

Reflection-absorption infrared spectra taken after adsorption of 8 L 1,2-C2H4Br2 on Cu(100) at 115 K, followed by an additional 7 L exposure.

Image of FIG. 8.
FIG. 8.

X-ray photoelectron spectra of 20 L 1,2-C2H4Br2 on Cu(100), showing the change of Br3d binding energy with temperature.

Image of FIG. 9.
FIG. 9.

Calculated structures (top and side views) of the reactant, transition state and product as well as the potential energy curve of the C2H5Br reaction via C-Br bond scission on Cu(100).

Image of FIG. 10.
FIG. 10.

Calculated structures of the reactant, transition state and product in the reaction paths of trans 1,2-C2H4Br2, with an activation energy of 4.2 kcal/mol (a) and of gauche 1,2-C2H4Br2, with an activation energy of 6.5 kcal/mol (b).

Image of FIG. 11.
FIG. 11.

Energies required for changing the molecular orientation of three gauche 1,2-C2H4Br2 molecules adsorbed on the surface.

Image of Scheme 1.
Scheme 1.
Image of Scheme 2.
Scheme 2.

Tables

Generic image for table
Table I.

Comparison of the infrared frequencies (cm−1) of 1, 2-C2H4Br2 and C2H4Br.

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/content/aip/journal/jcp/135/6/10.1063/1.3624348
2011-08-12
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: 1,2-Dibromoethane on Cu(100): Bonding structure and transformation to C2H4
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/6/10.1063/1.3624348
10.1063/1.3624348
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