Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics

Ehrens, Julian; Gayk, Florian; Vorndamme, Patrick; Heitmann, Tjark; Biere, Niklas; Anselmetti, Dario; Zhang, Xianghui; Schnack, Jürgen

doi:10.1103/physrevb.103.115416

Cited by 6 publications

(5 citation statements)

References 44 publications

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“…This behavior is consistent with the surface enhanced Raman spectroscopy (SERS) investigation by Zhang et al [ 61 ] who showed a gradual loss of Raman signal upon cross‐linking of the NBPT SAM. We believe that this low signal is due to the nature of the CNM itself, which is formed from a laterally disordered carbon network [ 62 ] that typically shows low Raman cross‐sections. [ 61 ] The low Raman scattering cross section of NH 2 ‐CNM is a considerable advantage, as it allows to specifically distinguish the specific overlayers in the following experiments without interference.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and Nanoscale Characterization of Hierarchically Assembled Molecular Nanosheets

Richard‐Lacroix

Küllmer

Gaus

et al. 2022

Adv Materials Inter

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Chemical functionalization of molecular 2D materials toward the assembly of hierarchical functional nanostructures is of great importance for nanotechnology including areas like artificial photocatalytic systems, nanobiosensors, or ultrafiltration. To achieve the desired functionality of 2D materials, these need to be characterized down to the nanoscale. However, obtaining the respective chemical information is challenging and generally requires the application of complementary experimental techniques. Here, the synthesis and chemical characterization of hierarchically assembled molecular nanosheets based on ≈1 nm thin, molecular carbon nanomembrane (CNM) and covalently grafted, single‐molecule layer cobalt(III) catalysts for the light‐driven hydrogen evolution reaction (HER) is demonstrated. X‐ray photoelectron spectroscopy (XPS) and tip‐enhanced Raman spectroscopy (TERS) to access both the transversal and longitudinal chemical information of the synthesized nanosheets with nanometer resolution are employed. TERS and XPS data provide detailed information on the average and local surface distribution of the catalyst as well as mechanistic details of the grafting reaction. The proposed approach represents a general route toward a nanoscale structural analysis for a variety of molecular 2D materials—a rapidly growing materials class with broad prospects for fundamental science and applications.

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Section: Resultsmentioning

confidence: 99%

Synthesis and Nanoscale Characterization of Hierarchically Assembled Molecular Nanosheets

Richard‐Lacroix

Küllmer

Gaus

et al. 2022

Adv Materials Inter

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“…In a simulation box containing 20 × 20 × 18 carbon atoms, the TPT CNM exhibits three subnanometer pores, corresponding to an areal density of ≈3.3 × 10 16 voids/m 2 . A detailed theoretical study on the formation of CNMs has been separately published [ 71 ].…”

Section: Resultsmentioning

confidence: 99%

“…The simulation box contains 20 × 20 × 18 carbon atoms. Figure 5d was adapted with permission from [ 71 ] (J. Ehrens; F. Gayk; P. Vorndamme; T. Heitmann; N. Biere; D. Anselmetti; X. Zhang; A. Gölzhäuser; J. Schnack, Phys. Rev.…”

Section: Resultsmentioning

confidence: 99%

“…The LAMMPS package was employed and the EDIP as well as AIREBO carbon potentials were used depending on more technical simulation-specific parameters. As reported in the reference [ 71 ], the simulations included only carbon atoms. The modelling was achieved through the following steps: (1) The formation of a TPT SAM on Au(111) was initiated by placing carbon atoms above a surface at positions they would have in the STM image, where the underlying gold substrate was replaced by a repulsive Lennard-Jones wall potential (initialization).…”

Section: Methodsmentioning

confidence: 99%

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Investigation of electron-induced cross-linking of self-assembled monolayers by scanning tunneling microscopy

Stohmann¹,

Koch²,

Yang³

et al. 2022

Beilstein J. Nanotechnol.

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Ultrathin membranes with subnanometer pores enabling molecular size-selective separation were generated on surfaces via electron-induced cross-linking of self-assembled monolayers (SAMs). The evolution of p-terphenylthiol (TPT) SAMs on Au(111) surfaces into cross-linked monolayers was observed with a scanning tunneling microscope. As the irradiation dose was increased, the cross-linked regions continued to grow and a large number of subnanometer voids appeared. Their equivalent diameter is 0.5 ± 0.2 nm and the areal density is ≈1.7 × 1017 m−2. Supported by classical molecular dynamics simulations, we propose that these voids may correspond to free volumes inside a cross-linked monolayer.

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“…This behavior is consistent with the surface enhanced Raman spectroscopy (SERS) investigation by Zhang et al [61] who showed a gradual loss of Raman signal upon cross-linking of the NBPT SAM. We believe that this low signal is due to the nature of the CNM itself, which is formed from a laterally disordered carbon network [62] that typically shows low Raman crosssections. [61] The low Raman scattering cross section of NH2-CNM is a considerable advantage, as it allows to specifically distinguish the specific overlayers in the following experiments without interference.…”

Section: Tersmentioning

confidence: 99%

Synthesis and nanoscale characterization of hierarchically assembled molecular nanosheets

Richard‐Lacroix

Küllmer

Gaus

et al. 2021

Preprint

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Chemical functionalization of molecular two-dimensional (2D) materials towards the assembly of hierarchical functional nanostructures is of great importance for nanotechnology including areas like artificial photocatalytic systems, nanobiosensors or ultrafiltration. To achieve the desired functionality of 2D materials, these need to be characterized down to the nanoscale. However, obtaining the respective chemical information is challenging and generally requires the application of complementary experimental techniques. Here, we demonstrate the synthesis and chemical characterization of hierarchically assembled molecular nanosheets based on about 1 nm thin, molecular carbon nanomembrane (CNM) and covalently grafted, single-molecule layer cobalt(III) catalysts for the light-driven hydrogen evolution reaction (HER). We employ X-ray photoelectron spectroscopy (XPS) and tip-enhanced Raman spectroscopy (TERS) to access both the transversal and lateral chemical information of the synthesized nanosheets with nanometer resolution. TERS and XPS data provide detailed information on the average and local surface distribution of the catalyst as well as mechanistic details of the grafting reaction. The proposed approach represents a general route towards a nanoscale structural analysis for a variety of molecular 2D materials - a rapidly growing materials class with broad prospects for fundamental science and applications.

show abstract

Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics

Cited by 6 publications

References 44 publications

Synthesis and Nanoscale Characterization of Hierarchically Assembled Molecular Nanosheets

Synthesis and Nanoscale Characterization of Hierarchically Assembled Molecular Nanosheets

Investigation of electron-induced cross-linking of self-assembled monolayers by scanning tunneling microscopy

Synthesis and nanoscale characterization of hierarchically assembled molecular nanosheets

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