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Issue 4, 2018
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Computational insight into the origin of unexpected contrast in chiral markers as revealed by STM

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Abstract

Internal substituents can serve the double purpose of generating stereogenic centers and (potentially) being identifiable with Scanning Tunneling Microscopy (STM) in 2D self-assembled molecular layers. We investigate computationally the origin of stark contrast variations in STM images of chirally substituted self-assembled organic films. STM images of alkyl derivatives with secondary –CH3 and –OH groups have been simulated. Density functional theory calculations reveal bias-dependent contrast reversals in the substituent regions: a lack of local density of states in the relevant energy regime results in ‘dark spots’ in the simulated STM images, which turn bright upon increasing the bias voltage.

Graphical abstract: Computational insight into the origin of unexpected contrast in chiral markers as revealed by STM

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Supplementary files

Article information


Submitted
04 Oct 2017
Accepted
06 Dec 2017
First published
07 Dec 2017

Nanoscale, 2018,10, 1680-1694
Article type
Paper

Computational insight into the origin of unexpected contrast in chiral markers as revealed by STM

A. Sanz-Matías, O. Ivasenko, Y. Fang, S. De Feyter, K. Tahara, Y. Tobe and J. N. Harvey, Nanoscale, 2018, 10, 1680
DOI: 10.1039/C7NR07395J

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