Directionality in van der Waals Interactions: The Case of 4-Acetylbiphenyl Adsorbed on Au(111)

Zobač, Vladimír; Robles, Roberto; Lorente, Nicolás

doi:10.1021/acs.jpcc.9b09599

Cited by 5 publications

(5 citation statements)

References 29 publications

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“…Along the [ 1̅ 01 ] direction, however, the molecule is translating approximately parallel to its long axis. This effect has been reported previously and attributed to the differences in van der Waals corrugation of a molecule along equivalent close-packed surface directions.…”

supporting

confidence: 79%

Directing and Understanding the Translation of a Single Molecule Dipole

Simpson

García‐López

Boese

et al. 2023

J. Phys. Chem. Lett.

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Understanding the directed motion of a single molecule on surfaces is not only important in the well-established field of heterogeneous catalysis but also for the design of artificial nanoarchitectures and molecular machines. Here, we report how the tip of a scanning tunneling microscope (STM) can be used to control the translation direction of a single polar molecule. Through the interaction of the molecular dipole with the electric field of the STM junction, it was found that both translations and rotations of the molecule occur. By considering the location of the tip with respect to the axis of the dipole moment, we can deduce the order in which rotation and translation take place. While the molecule−tip interaction dominates, computational results suggest that the translation is influenced by the surface direction along which the motion takes place.

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supporting

confidence: 79%

Directing and Understanding the Translation of a Single Molecule Dipole

Simpson

García‐López

Boese

et al. 2023

J. Phys. Chem. Lett.

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“…After structural optimization, we find that the in-plane adsorption configuration with the center of the benzene ring sitting on the bridge site is most stable for either precursor, as shown in the right panel of Figure . Such structural differences between the ground states in the gas phase and on the surface can be attributed to the London dispersion force between the molecules and substrate, which can change their adsorption geometry. , Qualitatively, since the polarizability of Br is larger than that of H, the Br atoms in the bromomethyl groups located right on top of the Cu atoms in the in-plane structure will induce stronger London dispersion forces, lowering the energies of the systems. This explanation is also supported by the uplifting of the Cu atoms below the Br atoms by approximately 0.05 Å.…”

Section: Resultsmentioning

confidence: 99%

Prediction of a Kinetic Pathway for Fabricating the Narrowest Zigzag Graphene Nanoribbons on Cu(111)

et al. 2021

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The narrowest zigzag graphene nanoribbons (nZGNRs) consisting of linearly fused benzene rings have distinctly superior electronic and spintronic properties; yet, to date, fabrication of nZGNRs via bottom-up self-assembly remains a daunting challenge. Here, based on first-principles calculations, we propose a kinetic pathway for growing nZGNRs on Cu(111) using 1,4dibromo-2,5-bis(bromomethyl)benzene precursors. We show that such a precursor molecule can readily adsorb on Cu(111), accompanied by easy detachment of the four Br substituents. As building blocks for the formation of the nZGNRs, the resulting C 8 H 6 radicals have high diffusional and rotational mobilities on the substrate. Two such radicals can fuse into an nZGNR-like dimer via covalent bond formation by overcoming a kinetic barrier of ∼1.00 eV, with the unsaturated C atoms properly located to allow additional C 8 H 6 radicals to join and elongate the nZGNR. We further examine possible competing byproducts and find that the yields of nZGNRs can be enhanced with proper choices of the substrates. As a comparative study, the precursor molecule of 1,4-bis(bromomethyl)benzene has also been investigated and found to be less desirable in forming the nZGNRs. These findings provide a highly appealing route toward the fabrication of nZGNRs for potential applications in nanoelectronics and spintronics.

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“…The main contribution to the corrugation comes from the vdW interactions. A deeper analysis of the PES can be found in [28].…”

Section: Diffusion Of a Single Molecule On Au(111)mentioning

confidence: 99%

Assembly, Diffusion and Rotation of Organic Molecules on a Gold Surface

Robles

Zobač

Lorente

2022

Advances in Atom and Single Molecule Machines

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The interplay between molecules and surfaces has become a rich playground to study a wide variety of phenomena. Advances in deposition procedures, scanning probe techniques, and theoretical modeling and simulation have allowed us to explore many different avenues, like many-body effects, the on-surface synthesis of new molecules, or the motion of molecules on surfaces.Here we study theoretically two different organic molecules on a gold (111) surface. For the first one, acetylbiphenyl (ABP), we show how after deposition the ABP molecule diffuses along the main directions of the Au(111) surface, revealing the directionality of the molecule-surface interactions driven just by van der Waals forces. This diffusion leads the molecules to form robust supramolecular assemblies stabilized by gold adatoms. For the second molecule, DMBI-P, we show how the molecule is dissociated after deposition, getting anchored to the surface and forming a molecule-rotor that presents a unidirectional motion at 5 K.

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Directionality in van der Waals Interactions: The Case of 4-Acetylbiphenyl Adsorbed on Au(111)

Cited by 5 publications

References 29 publications

Directing and Understanding the Translation of a Single Molecule Dipole

Directing and Understanding the Translation of a Single Molecule Dipole

Prediction of a Kinetic Pathway for Fabricating the Narrowest Zigzag Graphene Nanoribbons on Cu(111)

Assembly, Diffusion and Rotation of Organic Molecules on a Gold Surface

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