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The (√7 × √7)R19.1°-C6H6 adsorption structure on Co{0001}: a combined tensor LEED and DFT study


Pussi, K; Lindroos, M; Katainen, J; Habermehl-Cwirzen, K; Lahtinen, J; Seitsonen, A P (2004). The (√7 × √7)R19.1°-C6H6 adsorption structure on Co{0001}: a combined tensor LEED and DFT study. Surface Science, 572(1):1-10.

Abstract

The geometric structure of a Co(0001)-(root7 x root7)R19.1degrees-C6H6 surface formed by adsorption of benzene to the saturation coverage at 170 K has been determined by low energy electron diffraction (LEED). The favored model consists of a flat laying, nearly undisturbed benzene molecule, with the hydrogen-carbon bonds bent away from the substrate by 0.3 +/- 0.2 Angstrom. The carbon ring lies at a hcp-site with the two parallel C-C bonds aligned with [1100] direction. Buckling between the inequivalent carbon atoms in the molecular ring is within the experimental uncertainty (0.01 +/- 0.11 Angstrom). The experimental results are supported by density functional calculations.

The geometric structure of a Co(0001)-(root7 x root7)R19.1degrees-C6H6 surface formed by adsorption of benzene to the saturation coverage at 170 K has been determined by low energy electron diffraction (LEED). The favored model consists of a flat laying, nearly undisturbed benzene molecule, with the hydrogen-carbon bonds bent away from the substrate by 0.3 +/- 0.2 Angstrom. The carbon ring lies at a hcp-site with the two parallel C-C bonds aligned with [1100] direction. Buckling between the inequivalent carbon atoms in the molecular ring is within the experimental uncertainty (0.01 +/- 0.11 Angstrom). The experimental results are supported by density functional calculations.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:November 2004
Deposited On:27 Mar 2009 09:46
Last Modified:05 Apr 2016 12:27
Publisher:Elsevier
ISSN:0039-6028
Publisher DOI:10.1016/j.susc.2004.08.017
Permanent URL: http://doi.org/10.5167/uzh-3437

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