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Quantitative determination of molecular adsorption structures : STM and DFT are not enough
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Woodruff, D. P. (2019) Quantitative determination of molecular adsorption structures : STM and DFT are not enough. Japanese Journal of Applied Physics, 58 (10). 100501. doi:10.7567/1347-4065/ab2a2a ISSN 0021-4922.
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WRAP-quantitiative-determination-adsorption-structures-Woodruff-2019.pdf - Accepted Version - Requires a PDF viewer. Available under License Creative Commons Attribution Non-commercial No Derivatives. Download (736Kb) | Preview |
Official URL: http://dx.doi.org/10.7567/1347-4065/ab2a2a
Abstract
There is now a range of well-established experimental methods for quantitative determination of the structure of crystalline surfaces with sub-ångström precision, but increasingly in recent years structure 'determinations' are being based only on a combination of scanning tunnelling microscopy (STM) images and density functional theory (DFT) calculations. The dangers and limitations of this approach are described using a few specific examples that illustrate the complementarity, rather than competitive use, of these two different approaches.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry T Technology > TA Engineering (General). Civil engineering (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Library of Congress Subject Headings (LCSH): | Materials , Materials -- Structures, Density functionals , Low energy electron diffraction | ||||||||
Journal or Publication Title: | Japanese Journal of Applied Physics | ||||||||
Publisher: | Japan Society of Applied Physics | ||||||||
ISSN: | 0021-4922 | ||||||||
Official Date: | 24 September 2019 | ||||||||
Dates: |
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Volume: | 58 | ||||||||
Number: | 10 | ||||||||
Article Number: | 100501 | ||||||||
DOI: | 10.7567/1347-4065/ab2a2a | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
Copyright Holders: | © 2019 The Japan Society of Applied Physics | ||||||||
Date of first compliant deposit: | 22 July 2019 | ||||||||
Date of first compliant Open Access: | 17 June 2020 |
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