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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
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 |
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| Journal or Publication Title: | Surface Science | ||||
| Publisher: | ELSEVIER SCIENCE BV | ||||
| ISSN: | 0039-6028 | ||||
| Official Date: | 10 April 2005 | ||||
| Dates: |
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| 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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