Atomistic simulations of graphene origami: Dynamics and kinetics

doi:10.1088/1674-1056/acd527

中国物理B ›› 2023, Vol. 32 ›› Issue (8): 87107-087107.doi: 10.1088/1674-1056/acd527

Atomistic simulations of graphene origami: Dynamics and kinetics

Panpan Zhang(张盼盼)^1,2,†, Haihong Jia(贾海洪)^1,2,†, Yan-Fang Zhang(张艳芳)^1,‡, and Shixuan Du(杜世萱)^1,2,3,§

1. Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
2. Beijing National Laboratory for Condensed Matter Physics, Beijing 100190, China;
3. Songshan Lake Materials Laboratory, Dongguan 523808, China

收稿日期:2023-04-05 修回日期:2023-05-11 接受日期:2023-05-12 出版日期:2023-07-14 发布日期:2023-07-27
通讯作者: Yan-Fang Zhang, Shixuan Du E-mail:zhangyanfang@ucas.ac.cn;sxdu@iphy.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos.61888102 and 52102193), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No.XDB30000000), and the Fundamental Research Funds for the Central Universities.

Atomistic simulations of graphene origami: Dynamics and kinetics

Panpan Zhang(张盼盼)^1,2,†, Haihong Jia(贾海洪)^1,2,†, Yan-Fang Zhang(张艳芳)^1,‡, and Shixuan Du(杜世萱)^1,2,3,§

1. Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
2. Beijing National Laboratory for Condensed Matter Physics, Beijing 100190, China;
3. Songshan Lake Materials Laboratory, Dongguan 523808, China

Received:2023-04-05 Revised:2023-05-11 Accepted:2023-05-12 Online:2023-07-14 Published:2023-07-27
Contact: Yan-Fang Zhang, Shixuan Du E-mail:zhangyanfang@ucas.ac.cn;sxdu@iphy.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos.61888102 and 52102193), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No.XDB30000000), and the Fundamental Research Funds for the Central Universities.

摘要/Abstract

摘要： Origami offers two-dimensional (2D) materials with great potential for applications in flexible electronics, sensors, and smart devices. However, the dynamic process, which is crucial to construct origami, is too fast to be characterized by using state-of-the-art experimental techniques. Here, to understand the dynamics and kinetics at the atomic level, we explore the edge effects, structural and energy evolution during the origami process of an elliptical graphene nano-island (GNI) on a highly ordered pyrolytic graphite (HOPG) substrate by employing steered molecular dynamics simulations. The results reveal that a sharper armchair edge is much easier to be lifted up and realize origami than a blunt zigzag edge. The potential energy of the GNI increases at the lifting-up stage, reaches the maximum at the beginning of the bending stage, decreases with the formation of van der Waals overlap, and finally reaches an energy minimum at a half-folded configuration. The unfolding barriers of elliptical GNIs with different lengths of major axis show that the major axis should be larger than 242 Å to achieve a stable single-folded structure at room temperature. These findings pave the way for pursuing other 2D material origami and preparing origami-based nanodevices.

关键词: origami process, dynamics and kinetics, structure and energy evolution, stability of single-folded structure

Abstract: Origami offers two-dimensional (2D) materials with great potential for applications in flexible electronics, sensors, and smart devices. However, the dynamic process, which is crucial to construct origami, is too fast to be characterized by using state-of-the-art experimental techniques. Here, to understand the dynamics and kinetics at the atomic level, we explore the edge effects, structural and energy evolution during the origami process of an elliptical graphene nano-island (GNI) on a highly ordered pyrolytic graphite (HOPG) substrate by employing steered molecular dynamics simulations. The results reveal that a sharper armchair edge is much easier to be lifted up and realize origami than a blunt zigzag edge. The potential energy of the GNI increases at the lifting-up stage, reaches the maximum at the beginning of the bending stage, decreases with the formation of van der Waals overlap, and finally reaches an energy minimum at a half-folded configuration. The unfolding barriers of elliptical GNIs with different lengths of major axis show that the major axis should be larger than 242 Å to achieve a stable single-folded structure at room temperature. These findings pave the way for pursuing other 2D material origami and preparing origami-based nanodevices.

Key words: origami process, dynamics and kinetics, structure and energy evolution, stability of single-folded structure

中图分类号: (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

71.15.Pd

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations)

Panpan Zhang(张盼盼), Haihong Jia(贾海洪), Yan-Fang Zhang(张艳芳), and Shixuan Du(杜世萱). Atomistic simulations of graphene origami: Dynamics and kinetics[J]. 中国物理B, 2023, 32(8): 87107-087107.

Panpan Zhang(张盼盼), Haihong Jia(贾海洪), Yan-Fang Zhang(张艳芳), and Shixuan Du(杜世萱). Atomistic simulations of graphene origami: Dynamics and kinetics[J]. Chin. Phys. B, 2023, 32(8): 87107-087107.

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Atomistic simulations of graphene origami: Dynamics and kinetics

Atomistic simulations of graphene origami: Dynamics and kinetics

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