Molecular dynamics study of the structural modification of graphene by electron irradiation

Abstract

Molecular dynamics simulations have been used to study the structural modification of graphene by electron irradiation. The authors used the Monte Carlo method to introduce the interaction between incident electrons and carbon atoms in graphene. Then, the effects of electron energy and incident angle on irradiation defects in single-layer graphene were studied, and the cutting of single-layer graphene using different methods of electron irradiation was compared. Following this, the authors simulated the process of single atom chain formation from single-layer graphene using electron irradiation. They also demonstrated the formation of three-dimensional structures, such as tubular structures and nanotube junctions, in bilayer graphene by electron irradiation. The simulations show the capability of structural modification of graphene to a variety of nanostructures by electron irradiation.

Correlation between electron irradiation defects and applied stress in carbon nanotubes: A molecular dynamics study

“…The electron irradiation effects were introduced by the same model we previously reported. 13 The collision carbon atom was randomly selected in the SWNT. The interaction between an incident electron and a carbon atom in the SWNT was introduced by the Monte Carlo method.…”

Interaction volume of electron beam in carbon nanomaterials: A molecular dynamics study

“…We investigated the structural changes of SWCNTs [14,15] and graphene [16] caused by electron irradiation. We have reported the changes of the mechanical properties of electron-irradiated SWCNTs [17].…”

“…Figure 1 shows the simulation model. The electron irradiation effects are introduced using a previously reported model [16,18]. The collision carbon atom is randomly selected in the carbon nanomaterials.…”

Molecular dynamics simulations of defect production in graphene by carbon irradiation

“…In graphene the main focus has been on studying vacancy and vacancy clusters due to their effect on the electrical properties of this material [5] as well as fracture and mechanical behaviour [10] due to its enhanced properties. But there is also an important number of publications related to irradiation of graphene under different conditions [7,[11][12][13]. In particular, irradiation of graphene with carbon atoms has been studied by Bellido and Seminario [11].…”

“…Li et al [12] studied the continuous irradiation of graphene with different ions. Defects produced by electron irradiation have also been studied using molecular dynamics [13]. In our work we focus on understanding the type of defects a Corresponding author.…”