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Density functional theory analysis of the Ni(110)c(2x2)-CN surface phase

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UNSPECIFIED (2005) Density functional theory analysis of the Ni(110)c(2x2)-CN surface phase. Surface Science, 580 (1-3). pp. 145-152. doi:10.1016/j.susc.2005.02.028 ISSN 0039-6028.

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Official URL: http://dx.doi.org/10.1016/j.susc.2005.02.028

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Abstract

Density functional theory slab calculations have been used to investigate the structure of the Ni(1 1 0)c(2 x 2)-CN adsorption phase. The results show excellent agreement with experimental quantitative determinations of this structure by photoelectron diffraction and low energy electron diffraction. In particular, they show that a lying-down orientation with the C-N axis along [0 0 1] perpendicular to the close-packed [1 1 0] Ni rows on the surface is strongly favoured over end-on adsorption (with the C-N axis perpendicular to the surface). This geometry is also favoured over a lying-down geometry with the C-N axis aligned along the [1 1 0] azimuth, as originally proposed for this system and supported by cluster calculations. (c) 2005 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Journal or Publication Title: Surface Science
Publisher: ELSEVIER SCIENCE BV
ISSN: 0039-6028
Official Date: 10 April 2005
Dates:
DateEvent
10 April 2005UNSPECIFIED
Volume: 580
Number: 1-3
Number of Pages: 8
Page Range: pp. 145-152
DOI: 10.1016/j.susc.2005.02.028
Publication Status: Published

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