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

Tijdschriftbijdrage - Tijdschriftartikel

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.
Tijdschrift: Nanoscale
ISSN: 2040-3364
Issue: 4
Volume: 10
Pagina's: 1680 - 1694
Jaar van publicatie:2018
BOF-keylabel:ja
IOF-keylabel:ja
BOF-publication weight:6
CSS-citation score:1
Auteurs:International
Authors from:Higher Education
Toegankelijkheid:Closed