Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface

Kowalik, Małgorzata; Hossain, Md Jamil; Lele, Aditya; Zhu, Wenbo; Banerjee, Riju; Granzier-Nakajima, Tomotaroh; Terrones, Mauricio; Hudson, Eric; Duin, Adri C. T. van

doi:10.3390/catal11020208

Cited by 12 publications

(11 citation statements)

References 37 publications

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“…On the other hand, none of the widely used classical force fieldswhich are generally suitable for simulating large systemssuch as AMBER, CHARMM, GROMOS, or OPLS, can be used to correctly reproduce the mechanical properties of graphene while simultaneously satisfying chemically justified carbon–copper interactions. Fortunately, a recently developed Cu–C ReaxFF parameter set can be used to model a graphene sheet at a copper step edge, as it not only includes the parameters for interactions between carbon atoms that correctly describe the mechanical properties of graphene but has also been shown to accurately model experimentally observed draping of a suspended graphene ribbon at a copper step . Thus, we used the ReaxFF method with a recently updated version of this parameter set to further stabilize the carbon–copper interactions to perform atomistic simulations and understand the mechanical properties of our system.…”

Section: Resultsmentioning

confidence: 99%

“…Fortunately, a recently developed Cu−C ReaxFF parameter set 43 can be used to model a graphene sheet at a copper step edge, as it not only includes the parameters for interactions between carbon atoms that correctly describe the mechanical properties of graphene but has also been shown to accurately model experimentally observed draping of a suspended graphene ribbon at a copper step. 44 Thus, we used the ReaxFF method with a recently updated version of this parameter set to further stabilize the carbon−copper interactions to perform atomistic simulations and understand the mechanical properties of our system. See the Supporting Information, Section 3 for more information on the ReaxFF simulations performed.…”

Section: As This Contraction Results I N T H E P O I S S O N C O M P ...mentioning

confidence: 99%

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On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics

Banerjee

Granzier-Nakajima

Lele

et al. 2022

ACS Appl. Nano Mater.

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Ever since the discovery of graphene and subsequent explosion of interest in single-atom-thick materials, studying their mechanical properties has been an active area of research. Atomistic length scales often necessitate a rethinking of physical laws, making such studies crucial for understanding and ultimately utilizing material properties. Here, we report on the investigation of nanoscale periodic ripples in suspended, single-layer graphene sheets by scanning tunneling microscopy and atomistic scale simulations. Unlike the sinusoidal ripples found in classical fabrics, we find that graphene forms triangular ripples, where bending is limited to a narrow region on the order of a few unit cell dimensions at the apex of each ripple. This nonclassical bending profile results in graphene behaving like a bizarre fabric, which regardless of how it is draped, always buckles at the same angle. Investigating the origin of such nonclassical mechanical properties, we find that unlike a thin classical fabric, both in-plane and out-of-plane deformations occur in a graphene sheet. These two modes of deformation compete with each other, resulting in a strain-locked optimal buckling configuration when draped. Electronically, we see that this in-plane deformation generates pseudo electric fields creating a ∼3 nm wide pnp heterojunction purely by strain modulation.

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Section: Resultsmentioning

confidence: 99%

Section: As This Contraction Results I N T H E P O I S S O N C O M P ...mentioning

confidence: 99%

On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics

Banerjee

Granzier-Nakajima

Lele

et al. 2022

ACS Appl. Nano Mater.

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“…The strain was introduced by stretching the shorter MnO 2 layer to match the cell size of the pristine layer, preserving periodic boundaries, and increasing the possibility of wrinkling. 43 The strain of 4.16% was chosen to maintain a minimum possible cut, i.e., one MnO 2 unit cell, so no artificial chemical reactions are introduced and balance computational cost.…”

Section: Acs Appliedmentioning

confidence: 99%

Effect of Electrode/Electrolyte Coupling on Birnessite (δ-MnO₂) Mechanical Response and Degradation

Tsai

Pillai

Ganeshan

et al. 2023

ACS Appl. Mater. Interfaces

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Understanding the deformation of energy storage electrodes at a local scale and its correlation to electrochemical performance is crucial for designing effective electrode architectures. In this work, the effect of electrolyte cation and electrode morphology on birnessite (δ-MnO2) deformation during charge storage in aqueous electrolytes was investigated using a mechanical cyclic voltammetry approach via operando atomic force microscopy (AFM) and molecular dynamics (MD) simulation. In both K2SO4 and Li2SO4 electrolytes, the δ-MnO2 host electrode underwent expansion during cation intercalation, but with different potential dependencies. When intercalating Li+, the δ-MnO2 electrode presents a nonlinear correlation between electrode deformation and electrode height, which is morphologically dependent. These results suggest that the stronger cation–birnessite interaction is the reason for higher local stress heterogeneity when cycling in Li2SO4 electrolyte, which might be the origin of the pronounced electrode degradation in this electrolyte.

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“…An electronegativity equalization polarizable charge model allows the force field to derive atomic charges dynamically at each iteration to produce accurate and geometry-dependent charge distributions. To date, the ReaxFF method has been applied to a wide range of 2D materials. ,− …”

Section: Theoretical Sectionmentioning

confidence: 99%

Modulation Effect of Substrate Interactions on Nucleation and Growth of MoS₂ on Silica

et al. 2023

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Chemical vapor deposition is a well-established bottom-up technique to produce a high-quality single-crystal MoS 2 film. In this technique, the substrate (e.g., silica) plays a crucial role in the segregation and chemical interaction of precursors to form grain-sized MoS 2 . However, the mechanisms of the surface interactions that influence the properties of MoS 2 during growth are still poorly understood. Here, we combine ReaxFF reactive molecular dynamics simulations, density functional theory (DFT) calculations, and experimental growth of MoS 2 to provide an atomic insight into the coupling between the surface chemistry and the MoS 2 nucleation and growth on a silica surface. Our experimental results show that the dehydroxylated surface stays mainly inert during the MoO 3 flow, while the presence of hydroxyl groups leads to MoO 3 nucleation on the substrate. ReaxFF and DFT simulations further confirm that the reaction between MoO 3 and the hydroxylated surface is both thermodynamically and kinetically driven, indicating that hydroxyl groups formed on silica enhance the chemical reactivity of the surface toward MoO 3 molecules and promote the growth. Additionally, the MoS 2 growth on the hydroxylated silica support initiates with MoO 3 nucleation followed by the chalcogen−surface interactions. Moreover, the existence of the substrate catalyzes the growth by lowering the growth temperature, providing an effective way for energy saving and cost reduction. These results demonstrate the intricate role of surface engineering in controlling and promoting large-area MoS 2 growth.

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Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface

Cited by 12 publications

References 37 publications

On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics

On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics

Effect of Electrode/Electrolyte Coupling on Birnessite (δ-MnO₂) Mechanical Response and Degradation

Modulation Effect of Substrate Interactions on Nucleation and Growth of MoS₂ on Silica

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Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface

Cited by 12 publications

References 37 publications

On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics

On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics

Effect of Electrode/Electrolyte Coupling on Birnessite (δ-MnO2) Mechanical Response and Degradation

Modulation Effect of Substrate Interactions on Nucleation and Growth of MoS2 on Silica

Contact Info

Product

Resources

About

Effect of Electrode/Electrolyte Coupling on Birnessite (δ-MnO₂) Mechanical Response and Degradation

Modulation Effect of Substrate Interactions on Nucleation and Growth of MoS₂ on Silica