|本期目录/Table of Contents|

[1]王苏燕,靳聪明.石墨烯SW缺陷的运动路径[J].浙江理工大学学报,2019,41-42(自科五):670-675.
　WANG Suyan,JIN Congming.Transition path of SW defect in graphene[J].Journal of Zhejiang Sci-Tech University,2019,41-42(自科五):670-675.
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石墨烯SW缺陷的运动路径()
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浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第41-42卷
期数:
2019年自科五期
页码:
670-675
栏目:
出版日期:
2019-09-18

文章信息/Info

Title:
Transition path of SW defect in graphene
文章编号:
1673-3851 (2019) 09-0670-06
作者:
王苏燕; 靳聪明
浙江理工大学理学院，杭州 310018
Author(s):
WANG Suyan; JIN Congming
School of Sciences, Zhejiang Sci-Tech University, Hangzhou 310018, China
关键词:
石墨烯; Stone Wales缺陷; NEB方法; 最小能量路径
分类号:
O242-1
文献标志码:
A
摘要:
为分析石墨烯中的缺陷对其物理性能的影响，在原子尺度上研究了石墨烯中Stone Wales(SW)缺陷的两种主要运动：一种是从完美状态到有一个SW缺陷的稳定状态的生成过程；另一种是在一个SW缺陷的稳定状态中SW缺陷位置的变化过程。利用Nudged elastic band(NEB)方法得到SW缺陷生成路径、势垒和过渡态。另外用NEB方法模拟了SW缺陷的位置变化过程，并得到了该运动过程的过渡态的原子结构图像。模拟结果显示：SW缺陷的运动发生概率很小，要先变为完美状态，即先湮灭，再重新生成。

参考文献/References:

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［2］ Wang S F, Yao Y, Wang R. A lattice theory of the StoneWales defect as dipole of dislocation and antidislocation［J］. The European Physical Journal B, 2015, 88(9):226.
［3］ Kim D, Kim Y, Ihm J, et al. Atomicscale mechanism of grain boundary motion in graphene［J］. Carbon, 2015, 84:146-150.
［4］ Podlivaev A I, Openov L A. Outofplane path of the Stone–Wales transformation in graphene［J］. Physics Letters A, 2015, 379(30/31):1757-1761.
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［6］ Cranford S W. When is 6 less than 5? Penta to hexagraphene transition［J］. Carbon, 2016, 96:421-428.
［7］ Katin K P, Maslov M M. StoneWales defects in nitrogendoped C20 fullerenes: Insight from ab initio calculations［J］. Physica E: LowDimensional Systems and Nanostructures, 2018, 96:6-10.
［8］ 贾红霞, 靳聪明. String方法在丙氨酸多肽链中的应用［J］. 浙江理工大学学报, 2016, 35(2):297-303.
［9］ Ma N, Chung Y H, Arjan V D V. Free energy simulation of helical transitions［J］. Journal of Computational Chemistry, 2013, 34(8):640-645.
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备注/Memo

备注/Memo:
收稿日期：2019-03-18
网络出版日期： 2019-06-04
基金项目：国家自然科学基金项目(11571314)
作者简介：王苏燕(1993-)，女，安徽合肥人，硕士研究生，主要从事分子模拟方面的研究
通信作者：靳聪明，E-mail：jincm@lsec.cc.ac.cn
更新日期/Last Update: 2019-09-18