Molecular dynamics simulation of graphene bombardment with Si ion

Qin, Xinmao; Gao, Tinghong; Yan, Wanjun; Guo, Xiaotian

doi:10.1016/j.molstruc.2013.12.013

Cited by 16 publications

(18 citation statements)

References 27 publications

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“…After a graphene subnanopore is created, there might be a few dangling unsaturated carbon chains at the pore edge, especially for large pores as shown in Figures c and f, and they would be still stable after long-time relaxation in further simulations. The carbon chains are occasionally formed in the cascade collisions caused by the PKA, which have also been found before. − ,,,, On the one hand, the dangling carbon chains are conducive to subsequent modifications, such as chemical functionalization of the pore edge with hydroxyl or amidogen groups, which are helpful to control the molecular transport through the pores. On the other hand, these chains decrease the effective pore diameter and could impede the permeation of water molecules in aqueous solutions, for example.…”

Section: Resultsmentioning

confidence: 52%

“…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%

“…These electronic effects are supposed to be considered for highly charged ions (e.g., Xe 40+ ). ,− The interactions between graphene carbon atoms were described by the adaptive intermolecular reactive empirical bond order (AIREBO) potential with cutoff distances of 2 and 10.2 Å for short-ranged and long-ranged interactions, respectively. The AIREBO potential addresses the breakage and formation of covalent bonds in carbon-based materials and has been successfully utilized to simulate the irradiation of graphene. ,,,,, The interactions between the incident ion and graphene atoms were described by the Ziegler–Biersack–Littmark (ZBL) potential with a switching function beginning distance of 1.0 Å and a cutoff distance of 1.2 Å. The ZBL potential is a universal potential of screened nuclear repulsion for describing energetic collisions between incident ions and target material atoms, especially for where no chemical bond is formed. ,,,, …”

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: 52%

Section: Models and Methodsmentioning

confidence: 99%

Section: Models and Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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

Xue

2021

ACS Appl. Mater. Interfaces

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“…154 Este potencial de pares solo actúa cuando los átomos están muy cercanos o presentan elevadas energías potenciales y puede vincularse mediante procesos matemáticos a otros potenciales. [154][155][156][157] De este modo, queda solucionada la simulación del choque térmico y los potenciales buscados trabajan en un rango de temperaturas y propiedades químicas, estructurales y ópticas menos amplio y más fácil de encontrar.…”

Section: Introductionunclassified

Estudios atomísticos de la respuesta a la irradiación de materiales ópticos con aplicación en plantas de fusión nuclear

Valverde¹

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Estudios atomísticos de la respuesta a la irradiación de materiales ópticos con aplicación en plantas de fusión nuclear Suplente: TESIS DOCTORALOpta a la mención de "Doctor Internacional".Realizado el acto de defensa y lectura de la Tesis el día ___ de ___________ de 2017 en la Escuela Técnica Superior de Ingenieros Industriales. CALIFICACIÓN: EL PRESIDENTE LOS VOCALES EL SECRETARIO AgradecimientosEn primer lugar, me gustaría agradecer al Instituto de Fusión Nuclear (UPM), al proyecto Techno-Fusion y a la Comunidad de Madrid por confiar en mí y contratarme para llevar a cabo esta tesis doctoral. Mención especial al Profesor y director del Instituto de Fusión Nuclear José Manuel Perlado por haber hecho posible esta contratación y por su ánimo y apoyo incondicionales.Quisiera agradecerle especialmente a los doctores Antonio Rivera y Ovidio Peña, director y co-director de esta tesis, sin los cuales no podría haberse llevado a cabo. Gracias por la confianza depositada en mí, por las numerosas enseñanzas que me habéis dado, por haber aguantado mi torpe forma de escribir y por haberme abierto las puertas al mundo de la investigación.Darle las gracias a la doctora María José Caturla quien nos dio acceso al código MDCASK, con el que empezó este trabajo y sin el cual no podría haberse terminado. Gracias por tu apoyo en la mejora y desarrollo del código.Quisiera agradecerle al profesor Eduardo Bringa de la Facultad de Ciencias Básicas de la Universidad Nacional de Cuyo. Gracias por permitirme realizar la estancia de doctorado en tu Departamento, por tu inestimable ayuda, por las numerosas enseñanzas y por tu gran hospitalidad. Darle las gracias al conjunto de estudiantes con los que compartí problemas de investigación y curso de formación durante la estancia, en especial a Pablo, Jesús, Joaquín, Emmanuel y Diego.En la elaboración de esta tesis tuvieron lugar importantes colaboraciones para la realización de los experimentos que han permitido validar adecuadamente los resultados simulados. Por ello, quisiera agradecer al Centro de Micro-Análisis de Materiales de la Universidad Autónoma de Madrid y al Instituto de Física de la Universidad Nacional Autónoma de Mexico.Darle las gracias al profesor Eduardo Gallego y la Unidad Docente de Ingeniería Nuclear, sin olvidarme de toda la gente del Instituto de Fusión Nuclear, en especial Elena y Nuria.Quisiera mostrar mi aprecio y especial agradecimiento a los estudiantes del Instituto de Fusión Nuclear y el Departamento de Ingeniería Nuclear porque hemos compartido tantos momentos buenos y malos durante estos años y por su apoyo inconmensurable.Finalmente, quisiera darle las gracias a mi familia y amigos que me han apoyado y aguantado durante toda esta travesía sin pedirme nada a cambio, sin los cuales hoy no sería quien soy. Muchísimas gracias.i RESUMEN Esta tesis presenta un modelo atomístico basado en dinámica molecular clásica validado con datos experimentales que permite explicar los efectos de la irradiación iónica en régimen de frenado electrónico sobre diversos materiales: s...

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Fracture Properties of Graphene‐Coated Silicon for Photovoltaics

Javvaji

Budarapu

Paggi

et al. 2018

Advcd Theory and Sims

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The possibility of replacing the conductive gridline deposited on solar cells by highly electrically conductive graphene is opening new perspectives for the future generation of photovoltaics. Besides enhanced electric performance, graphene can also have a role in the resistance of silicon against cracking. Here, the influence of depositing graphene on the silicon surface, on the fracture properties of silicon, is investigated. To pin‐point the influence of graphene, fracture properties estimated from molecular dynamics simulations of three different cases in uniaxial tension are compared. In the first case, the fracture properties of silicon alone are estimated in relation to different initial defect sizes. Second, the same simulations are repeated by depositing graphene on the silicon surface. Atomic interactions in the composite structure are modeled using the combined adaptive inter‐molecular reactive empirical bond order (AIREBO) and Tersoff potential functions. Improvement of about 780% in the Young's modulus of silicon is achieved after coating with graphene. Furthermore, to study the influence of realistic initial defects in graphene, a third set of simulations is considered by repeating the previous tests but with initial cracks through graphene and silicon. Predictions show that graphene can be highly beneficial in strengthening and repairing micro‐cracked silicon to decrease electrical power losses caused by cracks.

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Molecular dynamics simulation of graphene bombardment with Si ion

Cited by 16 publications

References 27 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

Estudios atomísticos de la respuesta a la irradiación de materiales ópticos con aplicación en plantas de fusión nuclear

Fracture Properties of Graphene‐Coated Silicon for Photovoltaics

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