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Molecular orbital tomography for adsorbed molecules : is a correct description of the final state really unimportant?
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Bradshaw, A. M. and Woodruff, D. P. (2015) Molecular orbital tomography for adsorbed molecules : is a correct description of the final state really unimportant? New Journal of Physics, Volume 17 . Article number 013033. doi:10.1088/1367-2630/17/1/013033 ISSN 1367-2630.
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Official URL: http://dx.doi.org/10.1088/1367-2630/17/1/013033
Abstract
The application of the 'orbital tomography' technique to obtain direct images of molecular orbitals of adsorbed molecules from angle-resolved photoemission data, first proposed by Puschnig et al (2009 Science 326 702), is an extremely attractive idea, but is based on the assumption that the photoemission can be described by a plane wave final state. It is well known that this neglect of the spherical-wave nature of the initial emission and of the role of final state scattering both within the molecule and from the substrate can lead to serious errors. Despite this, in the albeit simple systems studied so far the method appears to work reasonably well. Here we provide a detailed critique of this problem, highlight situations in which the orbital tomography approach is likely to lead to major errors, and propose test experiments that could provide clear information on the extent of these problems.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Tomography, Molecular orbitals, Photoemission, Surfaces (Physics) | ||||||||
Journal or Publication Title: | New Journal of Physics | ||||||||
Publisher: | IOP Publishing | ||||||||
ISSN: | 1367-2630 | ||||||||
Official Date: | 20 January 2015 | ||||||||
Dates: |
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Volume: | Volume 17 | ||||||||
Number of Pages: | 6 | ||||||||
Article Number: | Article number 013033 | ||||||||
DOI: | 10.1088/1367-2630/17/1/013033 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
Date of first compliant deposit: | 28 December 2015 | ||||||||
Date of first compliant Open Access: | 28 December 2015 | ||||||||
Open Access Version: |
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