Kinked row-induced chirality driven by molecule–substrate interactions

Abstract

STM measurements on HOPG, MoS2, and Au[111] together with DFT calculations were employed for establishing of the origin of the self-assembly of 4-cyano-4′-n-decylbiphenyl (10CB) with kinked row structures.

Where do the counterions go? Tip-induced dissociation of self-assembled triazatriangulenium-based molecules on Au(111)

“…These optimized basis sets have been well-tested in previous works on molecular self-assembly on metallic surfaces. [27][28] we have determined the adsorption energy of the TATA + ion on the gold surface, with and without the counterion BF4 -. The adsorption energy is defined in a standard manner as the difference between the total energy of the system and the energy of the isolated molecule and the isolated gold surface calculated independently.…”

Leveraging Molecular Properties to Tailor Mixed-Dimensional Heterostructures beyond Energy Level Alignment

“…In addition, chiral-functionalized MoS 2 and WS 2 show enantioselectivity in certain chemical reactions. 114 Achiral molecules may also exhibit chirality when they are confined to a 2D surface, 115 allowing them to seed growth of chiral supramolecular structures such as covalent organic frameworks. 116 The ability to seed larger-scale chirality has potential uses in optics and enantioselective catalysis.…”

Nonuniform STM Contrast of Self-Assembled Tri-n-octyl-triazatriangulenium Tetrafluoroborate on HOPG

“…The LDA exchange–correlation energy is calculated using the efficient multicenter-weighted exchange–correlation density approximation (McWEDA). , In the present work, the cutoff radii for the wave functions’ radial part (for s, sp, and spd basis sets) defining the optimized basis set are the following (in atomic units): r s = 4.1 for the H atom; r s = 4.5, 4.2, and 4.1; r p = 4.5, 4.2, and 4.1 for the C, N, and F atoms, respectively; r s = 4.5; r p = 4.9; and r d = 5.2 for the B atom. These optimized basis sets have been well tested in previous works on molecular self-assembly on metallic surfaces. ,, Periodic calculations have been performed using a set of 8 × 8 × 1 k -points in the surface Brillouin zone of graphene. Finally, we have used a well-established perturbation theory approach combined with the DFT formalism in order to take into account a weak repulsive Coulombic and attractive van der Waals interaction for structural optimization of the molecule adsorption on a single layer of graphene or in the TATA network. − Because of van der Waals interactions between the graphene layers, the distance between the TATA and the second layer would be around 6 Å, resulting in only a very weak interaction with no significant influence on the adsorption energy.…”

“…These optimized basis sets have been well tested in previous works on molecular self-assembly on metallic surfaces. 13 , 25 , 26 Periodic calculations have been performed using a set of 8 × 8 × 1 k -points in the surface Brillouin zone of graphene. Finally, we have used a well-established perturbation theory approach combined with the DFT formalism in order to take into account a weak repulsive Coulombic and attractive van der Waals interaction for structural optimization of the molecule adsorption on a single layer of graphene or in the TATA network.…”