Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces

Klaver, T.P.C.; Zhu, Shou-En; Sluiter, Marcel H. F.; Janssen, G. C. A. M.

doi:10.1016/j.carbon.2014.11.005

Cited by 36 publications

(35 citation statements)

References 50 publications

(44 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Especially, the introduction of dihedral interaction terms in the COMB3 potential can capture the delocalized bonding and bond bending during the CVD process on a particular substrate. The wrinkle formation due to the size mismatch of graphene and Cu-substrate has been studied using COMB3 potential, which was comparable to experimental results 98 . This potential was also used to understand the role of growth parameters such as absorption energy, migration barrier, and temperature in the Cu deposition on ZnO substrate 131 .…”

Section: For Details)supporting

confidence: 71%

“…The REBO and AIREBO potentials are used to simulate the CVD process and growth of 2D amorphous carbon on substrates, mechanical properties of MoS 2 , and even study the thermal stability of C 60 2D nanostructures 97 . The COMB3 potentials have been used to simulate the experimental CVD deposition and growth of graphene and metal on substrates 98 . The ReaxFF potentials have been used to explore the structures of several 2D materials under intercalation, study the defects and groups on the surfaces of MXene materials, simulate CVD growth of MoS 2 layers, and explore the synthesis of 2D polymeric materials in experiments 7,99 .…”

Section: Molecular Dynamicsmentioning

confidence: 99%

See 1 more Smart Citation

Multiscale computational understanding and growth of 2D materials: a review

et al. 2020

View full text Add to dashboard Cite

The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general.npj Computational Materials (2020) 6:22 ; https://doi.

show abstract

Section: For Details)supporting

confidence: 71%

Section: Molecular Dynamicsmentioning

confidence: 99%

Multiscale computational understanding and growth of 2D materials: a review

et al. 2020

View full text Add to dashboard Cite

show abstract

“… 34 who recently concluded that kinks they observed in graphite were due to buckling, and with Klaver et al . 35 who used atomistic simulations to explain why when graphene layers-deposited on Cu at high temperatures-were cooled, single surface wrinkles, that were quite mobile, formed as a result of buckling.…”

mentioning

confidence: 99%

Evidence for Bulk Ripplocations in Layered Solids

Gruber

Lang

Griggs

et al. 2016

Sci Rep

View full text Add to dashboard Cite

Plastically anisotropic/layered solids are ubiquitous in nature and understanding how they deform is crucial in geology, nuclear engineering, microelectronics, among other fields. Recently, a new defect termed a ripplocation–best described as an atomic scale ripple–was proposed to explain deformation in two-dimensional solids. Herein, we leverage atomistic simulations of graphite to extend the ripplocation idea to bulk layered solids, and confirm that it is essentially a buckling phenomenon. In contrast to dislocations, bulk ripplocations have no Burgers vector and no polarity. In graphite, ripplocations are attracted to other ripplocations, both within the same, and on adjacent layers, the latter resulting in kink boundaries. Furthermore, we present transmission electron microscopy evidence consistent with the existence of bulk ripplocations in Ti3SiC2. Ripplocations are a topological imperative, as they allow atomic layers to glide relative to each other without breaking the in-plane bonds. A more complete understanding of their mechanics and behavior is critically important, and could profoundly influence our current understanding of how graphite, layered silicates, the MAX phases, and many other plastically anisotropic/layered solids, deform and accommodate strain.

show abstract

“…where E2D is the tensile rigidity (2.12 × 10 3 eV/nm 2 [24]) and G is the graphene-copper adhesion energy per area (3.28 eV/nm 2 [17]), and the second equality comes from substituting E2D and G in the equation. h will be the distance between graphene and substrate and it can be written as…”

Section: Computational Detailsmentioning

confidence: 99%

The structure of graphene on graphene/C₆₀/Cu interfaces: a molecular dynamics study

et al. 2019

View full text Add to dashboard Cite

Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under graphene to graphene sagging between the molecules and control of strain in graphene. Motivated by these works, we performed fully atomistic reactive molecular dynamics simulations to study the formation and thermal stability of graphene wrinkles as well as graphene attachment to and detachment from the substrate when graphene is laid over a previously distributed array of C60 molecules on a copper substrate at different values of temperature. As graphene compresses the C60 molecules against the substrate, and graphene attachment to the substrate between C60s ("C60S" stands for plural of C60) depends on the height of graphene wrinkles, configurations with both frozen and non-frozen C60s structures were investigated in order to verify the experimental result of stable sagged graphene when the distance between C60s is about 4 nm and height of graphene wrinkles is about 0.8 nm. Below the distance of 4 nm between C60s, graphene becomes locally suspended and less strained. We show that this happens when C60s are allowed to deform under the compressive action of graphene. If we keep the C60s frozen, spontaneous "blanketing" of graphene happens only when the distance between them are equal or above 7 nm. Both above results for the existence of stable sagged graphene for C60 distances of 4 or 7 nm are shown to agree with a mechanical model relating the rigidity of graphene to the energy of graphene-substrate adhesion. Although the studies of intercalation of molecules on interfaces formed by graphene-substrate are motivated by finding out ways to control wrinkling and strain in graphene, our work reveals the shape and structure of intercalated molecules and the role of stability and wrinkling on final structure of graphene. In particular, this study might help the development of 2D confined nanoreactors that are considered in literature to be the next advanced step on chemical reactions.

show abstract

Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces

Cited by 36 publications

References 50 publications

Multiscale computational understanding and growth of 2D materials: a review

Multiscale computational understanding and growth of 2D materials: a review

Evidence for Bulk Ripplocations in Layered Solids

The structure of graphene on graphene/C₆₀/Cu interfaces: a molecular dynamics study

Contact Info

Product

Resources

About

Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces

Cited by 36 publications

References 50 publications

Multiscale computational understanding and growth of 2D materials: a review

Multiscale computational understanding and growth of 2D materials: a review

Evidence for Bulk Ripplocations in Layered Solids

The structure of graphene on graphene/C60/Cu interfaces: a molecular dynamics study

Contact Info

Product

Resources

About

The structure of graphene on graphene/C₆₀/Cu interfaces: a molecular dynamics study