Self-Healing of Stone-Wales Defects in Boron Nitride Monolayer by Irradiation: Ab Initio Molecular Dynamics Simulations

被引：8
|
作者：
Xue Shu-Wen [1 ]
Chen Jian [1 ]
Zhang Jun [1 ]
机构：
[1] Zhanjiang Normal Coll, Dept Phys, Zhanjiang 524048, Peoples R China
来源：
CHINESE PHYSICS LETTERS | 2013年 / 30卷 / 10期
基金：
中国博士后科学基金;
关键词：
BN NANOTUBES; GRAPHENE;
D O I：
10.1088/0256-307X/30/10/103102
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We show an effective method of healing the Stone-Wales (SW) defects through low energy electron irradiation using ab initio molecular dynamics simulation. The SW defects can be healed by irradiation through bond rotation. Although the healing energy shows an anisotropic behavior, it is lower than the displacement threshold energy. The healing of the SW defect through electron irradiation can be effectively used in other sp(2)-bonded materials.
引用
收藏
页数：4
相关论文
共 50 条
  • [1] Self-Healing of Stone-Wales Defects in Boron Nitride Monolayer by Irradiation:Ab Initio Molecular Dynamics Simulations
    薛书文
    陈健
    张军
    Chinese Physics Letters, 2013, 30 (10) : 77 - 80
  • [2] Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study
    Jin, K.
    Xiao, H. Y.
    Zhang, Y.
    Weber, W. J.
    APPLIED PHYSICS LETTERS, 2014, 104 (20)
  • [3] Stone-Wales defects in hexagonal boron nitride as ultraviolet emitters
    Hamdi, Hanen
    Thiering, Gergo
    Bodrog, Zoltan
    Ivady, Viktor
    Gali, Adam
    NPJ COMPUTATIONAL MATERIALS, 2020, 6 (01)
  • [4] Electronic Structure and Reactivity of Boron Nitride Nanoribbons with Stone-Wales Defects
    Chen, Wei
    Li, Yafei
    Yu, Guangtao
    Zhou, Zhen
    Chen, Zhongfang
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (11) : 3088 - 3095
  • [5] Effect of Stone-Wales defects on the mechanical behavior of boron nitride nanotubes
    Choyal, Vijay
    Kundalwal, S., I
    ACTA MECHANICA, 2020, 231 (10) : 4003 - 4018
  • [6] Local charge states in hexagonal boron nitride with Stone-Wales defects
    Wang, Rui
    Yang, Jiali
    Wu, Xiaozhi
    Wang, Shaofeng
    NANOSCALE, 2016, 8 (15) : 8210 - 8219
  • [7] First-principles study of Stone-Wales defects in monolayer and Bernal-stacked hexagonal boron nitride
    Wang, Mingyuan
    Zhang, Quan
    Jiang, Yun-cai
    Hussain, Shahid
    Liu, Guiwu
    Wan, Neng
    Lei, Shuang-Ying
    Leifer, Klaus
    JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2024, 57 (37)
  • [8] Understanding self-healing function in cement-polymer composites: Ab initio molecular dynamics simulations
    Manh Thuong Nguyen
    Glezakou, Vanda
    Rousseau, Roger
    Fernandez, Carlos
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [9] Interfacial strengthening between graphene and polymer through Stone-Thrower-Wales defects: Ab initio and molecular dynamics simulations
    Moon, Janghyuk
    Yang, Seunghwa
    Cho, Maenghyo
    CARBON, 2017, 118 : 66 - 77
  • [10] Adsorption and surface reactivity on single-walled boron nitride nanotubes containing stone-wales defects
    An, Wei
    Wu, Xiaojun
    Yang, J. L.
    Zeng, X. C.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (38): : 14105 - 14112
12345