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

Ana Sanz-Matías*, Oleksandr Ivasenko, Yuan Fang, Steven De Feyter, Kazukuni Tahara, Tobe Yoshito, Jeremy N. Harvey

*Corresponding author for this work

研究成果: Article

1 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)1680-1694
頁數15
期刊Nanoscale
10
發行號4
DOIs
出版狀態Published - 28 一月 2018

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    Sanz-Matías, A., Ivasenko, O., Fang, Y., De Feyter, S., Tahara, K., Yoshito, T., & Harvey, J. N. (2018). Computational insight into the origin of unexpected contrast in chiral markers as revealed by STM. Nanoscale, 10(4), 1680-1694. https://doi.org/10.1039/c7nr07395j