Herringbone Reconstruction-Mediated assembly of 2-(Hydroxymethyl)benzimidazole molecules on Au(1 1 1) studied by scanning tunneling microscope

Influence of Copper Surface Orientation on the Hydrogen-Bonded Assembly of 2-Methylbenzimidazole Molecules: A Comparative Study

“…Further insertion of “0°” molecules in the same manner results in molecular chains composed of straight lines with perpendicular directions (Figure g). Molecules in these straight lines adopt a zigzag configuration, in line with previous studies on BI-based molecules . The distance between two equivalent molecules (see Figure S11 for the measurement details) along the line is 1.02 ± 0.01 nm, which is four times the atomic spacing, 4 a , on Cu(100) (where a is the closest neighbor distance between atoms on a Cu(100) surface, a = 0.255 nm as measured from atomic-resolution STM images), indicating that molecules along the line occupy the same adsorption site.…”

“…Molecules in these straight lines adopt a zigzag configuration, in line with previous studies on BI-based molecules. 19 The distance between two equivalent molecules (see Figure S11 for the measurement details) along the line is 1.02 ± 0.01 nm, which is four times the atomic spacing, 4a, on Cu(100) (where a is the closest neighbor distance between atoms on a Cu(100) surface, a = Based on the results of our calculations and the parameters derived from STM and AFM images, models depicted in Figure 2c,f were developed, positioning the molecules at their preferred adsorption sites. The molecular structures are anticipated to exhibit hydrogen bonding, as the imidazole group of each molecule acts as both a proton donor and acceptor, with the molecules situated close enough to facilitate this interaction, as illustrated in the models.…”

“…Generally, the assembly of molecules on surfaces is influenced by the interplay between molecule–molecule interactions and molecule–substrate interactions. − The geometry of organic films is a critical factor in the performance of thin-film devices, − affecting properties such as film characteristics, energy-level alignment, and electronic state properties at the interface. − In addition, the molecular arrangement can trigger intermolecular electronic coupling . BI-based molecules are known to form one-dimensional (1D) hydrogen-bonded chains on Au(111) and Ag(111), − whereas they are disordered on Cu(111), indicating a substantial impact of the substrate on the assembly of BI-based molecules. Despite the potential of BI-based molecules in organic thin-film devices for applications like fuel cells, n-type organic thin-film phototransistors, and high-efficiency organic light-emitting diodes (OLEDs), − reports on their adsorption and assembly on surfaces are limited.…”

Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

“…The Au(111) 8 – 10 , Au(110) 11 – 13 , and Au(100) 14 , 15 surfaces each exhibit interesting reconstructions 16 . Specifically, Au surfaces, and more generally those of other late transition metals used in heterogeneous catalysts, have been shown to exhibit different activities only after reconstruction has occurred, where changes in preferential adsorption of reactants 17 , 18 , as well as alloying behaviors are caused by the change in morphology of the surface 19 . In addition to reconstructions, Au surfaces exhibit a spinodal decomposition, as observed using experimental STM by Schuster et al 20 .…”