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Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface

✍ Scribed by S. Simonetti; G. Brizuela; A. Juan

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 853 KB
Volume: 256
Category: Article
ISSN: 0169-4332
DOI: 10.1016/j.apsusc.2010.04.035

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✦ Synopsis

The adsorption of C 2 H 4 on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C 2 H 4 molecule presents its most stable geometry with the C C bond axis parallel to the surface along the [1, -1, 0] direction, bonded on top Fe atom and bonded along a Fe-Fe bridge site. As a consequence, the strength of the local Fe-Fe bond decreases between 37 and 62% of its original bulk value. This bond weakening is mainly due to the new C-Fe interactions however no Fe 3 C carbide formation is evidenced on surface. The Fe-Ni and Ni-Ni superficial bonds are only slightly modified.

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Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1&#xa0;1&#xa0;1) surface

✦ Synopsis

Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface