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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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Publication details

The article was received on 04 Oct 2017, accepted on 06 Dec 2017 and first published on 07 Dec 2017


Article type: Paper
DOI: 10.1039/C7NR07395J
Citation: Nanoscale, 2018, Advance Article
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    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, Advance Article , DOI: 10.1039/C7NR07395J

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