Monte Carlo study of the honeycomb structure of anthraquinone molecules on Cu(111)

Kim, Kwangmoo; Einstein, T. L.

doi:10.1103/physrevb.83.245414

Cited by 14 publications

(13 citation statements)

References 52 publications

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“…Crozier (2) , R.A. Gordon (2) , Q. F. Xiao (2,3) , K. Mohseni (1) , N. N. Negulyaev (1) , V. S. Stepanyuk (1) , and J. Kirschner (1) I. INTRODUCTION Nanoscale objects on surfaces are intensely studied in solid state physics due to their interesting physical and chemical properties, which are often considerably modified as compared to the bulk [1][2][3][4][5][6][7][8][9][10] . This is because a considerable fraction of the atoms experience a reduced coordination involving broken bonds and significant structural rearrangement [8][9][10][11][12][13][14][15][16] .…”

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confidence: 99%

“…INTRODUCTION Nanoscale objects on surfaces are intensely studied in solid state physics due to their interesting physical and chemical properties, which are often considerably modified as compared to the bulk [1][2][3][4][5][6][7][8][9][10] . This is because a considerable fraction of the atoms experience a reduced coordination involving broken bonds and significant structural rearrangement [8][9][10][11][12][13][14][15][16] . Despite the decisive importance of the atomic geometry for the physical properties of a nanostructure, comparatively scarce is its precise knowledge, since generally this geometry does not exhibit a well defined long range order [17][18][19][20] .…”

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confidence: 99%

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Direct proof of mesoscopic misfit in nanoscale islands by x-ray absorption spectroscopy

et al. 2012

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Polarization-dependent extended x-ray absorption fine structure (EXAFS) measurements above the Co-K absorption edge were carried out to experimentally prove the theoretically predicted contraction of interatomic distances in nanoscale Co islands (⊘≈ 1nm) on Cu(001). Within the one monolayer (ML) thick Co islands which were deposited at 160 K substrate temperature, we find an in-plane Co-Co distance of 2.45±0.02Å , significantly shorter than in bulk Co (2.51Å) and in close agreement with theoretical predictions. The effective in plane coordination number (N * Co ( )) is equals to 3.2±0.5 and 5.0±0.7 (N*=6 for an infinite island) for samples covered by 0.3 and 0.7 monolayers (ML) of Co, respectively. The low value for the 0.3 ML sample is related to the finite island size and to about 20% of intermixing between adsorbate and substrate atoms. The experimental results are supported by ab-initio and molecular dynamics calculations.

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Direct proof of mesoscopic misfit in nanoscale islands by x-ray absorption spectroscopy

et al. 2012

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“…The second term in Eq. (1) represents long-range repulsive forces with strength, A, most often contributed by dipole-dipole interactions as shown here, although other sources such as elastic strain 42 and surface state mediated interactions 43 have also been considered. A qualitative description for chain formation within this model can be provided by considering the development of a cluster of three C 60 molecules.…”

Section: Discussionmentioning

confidence: 98%

C60 chain phases on ZnPc/Ag(111) surfaces: Supramolecular organization driven by competing interactions

Jin

Liu

Dougherty

et al. 2015

The Journal of Chemical Physics

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Serpentine chain C60 phases were observed in scanning tunneling microscopy (STM) images of C60 layers on zinc phthalocyanine (ZnPc) or pentacene covered Ag(111) and Au(111) surfaces. This low-density, quasi-one-dimensional organization contrasts starkly with the close-packed hexagonal phases observed for C60 layers on bare metal substrates. STM was employed to perform a detailed investigation of these chain structures for C60/ZnPc/Ag(111) heterolayers. Motivated by the similarity of these chain phases, and the chain and stripe organization occurring in dipole-fluid systems, we investigated a model based on competing van der Waals attractions and electrostatic repulsions between C60 molecules as an explanation for the driving force behind these monolayer phases. Density functional theory (DFT) calculations revealed significant charge transfer to C60 from the Ag(111) substrate, through the intervening ZnPc layer, inducing electrostatic interactions between C60 molecules. Molecular dynamics simulations performed with attractive van der Waals interactions plus repulsive dipole-dipole interactions reproduced the C60 chain phases with dipole magnitudes consistent with DFT calculations.

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“…Furthermore, uncertainty about the size and microscopic origin of relevant barriers can lead a vast diversity of possible surface phenomena in KMC simulations, especially when one must make uncontrolled approximations to achieve a computationally feasible model. 47,48 Obtaining compelling results would be daunting. The phenomenology embodied in Eq.…”

Section: Statistical Distribution Of Pore Sizesmentioning

confidence: 99%

Coverage dependent molecular assembly of anthraquinone on Au(111)

Deloach

Conrad

Einstein

et al. 2017

The Journal of Chemical Physics

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A scanning tunneling microscopy study of anthraquinone (AQ) on the Au(111) surface shows that the molecules self-assemble into several structures depending on the local surface coverage. At high coverages, a close-packed saturated monolayer is observed, while at low coverages, mobile surface molecules coexist with stable chiral hexamer clusters. At intermediate coverages, a disordered 2D porous network interlinking close-packed islands is observed in contrast to the giant honeycomb networks observed for the same molecule on Cu(111). This difference verifies the predicted extreme sensitivity [J. Wyrick et al., Nano Lett. 11, 2944 (2011)] of the pore network to small changes in the surface electronic structure. Quantitative analysis of the 2D pore network reveals that the areas of the vacancy islands are distributed log-normally. Log-normal distributions are typically associated with the product of random variables (multiplicative noise), and we propose that the distribution of pore sizes for AQ on Au(111) originates from random linear rate constants for molecules to either desorb from the surface or detach from the region of a nucleated pore.

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Monte Carlo study of the honeycomb structure of anthraquinone molecules on Cu(111)

Cited by 14 publications

References 52 publications

Direct proof of mesoscopic misfit in nanoscale islands by x-ray absorption spectroscopy

Direct proof of mesoscopic misfit in nanoscale islands by x-ray absorption spectroscopy

C60 chain phases on ZnPc/Ag(111) surfaces: Supramolecular organization driven by competing interactions

Coverage dependent molecular assembly of anthraquinone on Au(111)

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