Molecular dynamics simulations of defect production in graphene by carbon irradiation

Martinez-Asencio, J.; Caturla, M.J.

doi:10.1016/j.nimb.2014.12.010

Cited by 10 publications

(7 citation statements)

References 18 publications

(33 reference statements)

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“…We noticed that the Au ion used in the simulations was much heavier than other elements, such as H, C, Ne, Si, and Ar, studied in previous works. − To investigate whether graphene subnanopores could be fabricated under the irradiation of a light ion, we took Ar as an example and did corresponding simulations, similar to those of the Au ion. Figures S8–S11 show the number of sputtered carbon atoms under the irradiation of Ar ions with different energies and impact positions.…”

Section: Resultsmentioning

confidence: 99%

“…The charge of the incident ion was not explicitly simulated because this work aims at ion irradiation with low charge states, whose influences are negligible. , For convenience and following traditions, − the incident atom is nominally termed “ion” here. As graphene has excellent charge and heat conductance, , we did not take electronic stopping such as charge exchange, ionization, and excitation into account.…”

Section: Models and Methodsmentioning

confidence: 99%

“…Shi et al investigated the defects generation probabilities and structures in monolayer graphene produced by proton irradiation, and most of the formed defects were single and double vacancies. There have also been other theoretical works − focusing on the fabrication of large 2D nanopores with size from several to tens of nanometers or small vacancy defects (e.g., Stone–Wales defect and monovacancy), but few pay attention to subnanometer pores, which are defined as holes with at least three atoms removed in our work, because smaller vacancies have relatively rare applications in molecular or ionic transport …”

Section: Introductionmentioning

confidence: 99%

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Facile Fabrication of Subnanopores in Graphene under Ion Irradiation: Molecular Dynamics Simulations

Xue

2021

ACS Appl. Mater. Interfaces

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Two-dimensional (2D) nanoporous membranes have attracted great interest in water desalination, energy conversion, electrode, and gas separation. The performances of these membranes are mainly determined by the nanopores, and only with satisfactory subnanometer pores can applications such as high-precision ion separation be realized. Therefore, to efficiently create subnanopores in 2D materials is of great importance. Here, using molecular dynamics simulations, we demonstrate that the direct irradiation of energetic ion is capable of introducing subnanopores in monolayer graphene. By changing the energy of the incident Au ion, the averaged pore diameter can be adjusted from 4.2 to 5.6 Å, and pore diameter distributions are narrow. In the formation processes of the subnanopores, the cascade collisions caused by the primary knock-on atom (PKA) predominates, and pores can only be created in ion impact positions close to the PKA, especially for the incident ion with high energy. Our results show the promise of ion irradiation as a facile method to fabricate subnanopores in 2D materials. As hydrated ions, gases, and small organic molecules have diameters of several angstroms, close to the pore sizes, the created nanoporous membranes can be used to separate those matter, which is conducive to accelerating related applications.

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Section: Resultsmentioning

confidence: 99%

Section: Models and Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Facile Fabrication of Subnanopores in Graphene under Ion Irradiation: Molecular Dynamics Simulations

Xue

2021

ACS Appl. Mater. Interfaces

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“…In the past, researchers have studied the formation of nanopores in graphene using ab initio density functional theory calculations 32 and reactive force field molecular dynamics simulations, 33,34 as well as kinetic Monte Carlo simulations. 30,32,35 The shapes and sizes of the nanopores (vacancy defects) formed play important roles in determining various properties of graphene, such as its magnetization, 36 gas separation efficacy, 28 and water desalination propensity.…”

Section: ■ Introductionmentioning

confidence: 99%

Enumerating Stable Nanopores in Graphene and Their Geometrical Properties Using the Combinatorics of Hexagonal Lattices

Thomas

Silmore

Sharma

et al. 2023

J. Chem. Inf. Model.

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Nanopores in two-dimensional (2D) materials, including graphene, can be used for a variety of applications, such as gas separations, water desalination, and DNA sequencing. So far, however, all plausible isomeric shapes of graphene nanopores have not been enumerated. Instead, a probabilistic approach has been followed to predict nanopore shapes in 2D materials, due to the exponential increase in the number of nanopores as the size of the vacancy increases. For example, there are 12 possible isomers when N = 6 atoms are removed, a number that theoretically increases to 11.7 million when N = 20 atoms are removed from the graphene lattice. In this regard, the development of a smaller, exhaustive data set of stable nanopore shapes can help future experimental and theoretical studies focused on using nanoporous 2D materials in various applications. In this work, we use the theory of 2D triangular "lattice animals" to create a library of all stable graphene nanopore shapes based on a modification of a well-known algorithm in the mathematical combinatorics of polyforms known as Redelmeier's algorithm. We show that there exists a correspondence between graphene nanopores and triangular polyforms (called polyiamonds) as well as hexagonal polyforms (called polyhexes). We develop the concept of a polyiamond ID to identify unique nanopore isomers. We also use concepts from polyiamond and polyhex geometries to eliminate unstable nanopores containing dangling atoms, bonds, and moieties. We verify using density functional theory calculations that such pores are indeed unstable. The exclusion of these unstable nanopores leads to a remarkable reduction in the possible nanopores from 11.7 million for N = 20 to only 0.184 million nanopores, thereby indicating that the number of stable nanopores is almost 2 orders of magnitude lower and is much more tractable. Not only that, by extracting the polyhex outline, our algorithm allows searching for nanopores with dimensions and shape factors in a specified range, thus aiding the design of the geometrical properties of nanopores for specific applications. We also provide the coordinate files of the stable nanopores as a library to facilitate future theoretical studies of these nanopores.

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“…For these methods to be efficient and feasible, it is important to understand the type of defects produced under the different irradiation conditions such as the irradiation type (electrons or ions), temperature, energy and dose. The tuning energy and dose can lead to the formation of nanopores 20,21 and some stable structures such as monoatomic chains. 22 The damage produced by irradiation in supported graphene, as well as multilayer graphene has also been studied by several authors both experimentally and computationally (see for example ref.…”

Section: Introductionmentioning

confidence: 99%

Controlled rippling of graphene via irradiation and applied strain modify its mechanical properties: a nanoindentation simulation study

Martinez-Asencio

Ruestes

Bringa

et al. 2016

Phys. Chem. Chem. Phys.

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Ripples present in free standing graphene have an important influence on the mechanical behavior of this two-dimensional material. In this study, we show through nanoindentation simulations, how out-of-plane displacements can be modified by strain, resulting in softening of the membrane under compression and stiffening under tension. Irradiation also induces changes in the mechanical properties of graphene. Interestingly, compressed samples, irradiated at low doses are stiffened by the irradiation, whereas the samples under tensile strain do not show significant changes in their mechanical properties. These simulations indicate that vacancies produced by the energetic ions cannot be the ones directly responsible for this behavior. However, changes in roughness induced by the momentum transferred from the energetic ions to the membrane, can explain these differences. These results provide an alternative explanation to recent experimental observations of the stiffening of graphene under low dose irradiation, as well as the paths to tailor the mechanical properties of this material via applied strain and irradiation.

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Molecular dynamics simulations of defect production in graphene by carbon irradiation

Cited by 10 publications

References 18 publications

Facile Fabrication of Subnanopores in Graphene under Ion Irradiation: Molecular Dynamics Simulations

Facile Fabrication of Subnanopores in Graphene under Ion Irradiation: Molecular Dynamics Simulations

Enumerating Stable Nanopores in Graphene and Their Geometrical Properties Using the Combinatorics of Hexagonal Lattices

Controlled rippling of graphene via irradiation and applied strain modify its mechanical properties: a nanoindentation simulation study

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