[1]韩典荣,程承平,王 璐,等.石墨带在碳纳米管内嵌入行为的研究[J].南京师大学报(自然科学版),2013,36(04):58.
　Han Dianrong,Cheng Chengping,Wang Lu,et al.Research on Encapsulation of Graphene Nanoribbon into Carbon Nanotube[J].Journal of Nanjing Normal University(Natural Science Edition),2013,36(04):58.
点击复制

石墨带在碳纳米管内嵌入行为的研究
分享到：

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第36卷
期数:
2013年04期
页码:
58
栏目:
物理学
出版日期:
2013-12-31

文章信息/Info

Title:
Research on Encapsulation of Graphene Nanoribbon into Carbon Nanotube
作者:
韩典荣1; 2; 程承平1; 王 璐1; 朱兴凤1; 戴亚飞1; 罗成林1
(1.南京师范大学物理科学与技术学院,江苏 南京 210023) (2.江苏第二师范学院物理系,江苏 南京 210013)
Author(s):
Han Dianrong1; 2; Cheng Chengping1; Wang Lu1; Zhu Xingfeng1; Dai Yafei1; Luo Chenglin1
(1.School of Physics and Technology,Nanjing Normal University,Nanjing 210023,China) (2.Department of Physics,Jiangsu Second Normal University,Nanjing 210013,China)
关键词:
经典分子动力学; 单壁碳纳米管; 石墨带; 嵌入
Keywords:
classic molecular dynamics(MD); single-wall carbon nanotube; graphene nanoribbon; encapsulate
分类号:
O469
文献标志码:
A
摘要:
利用经典分子动力学方法,计算分析了纳米石墨带在单壁碳纳米管中的嵌入行为.结果表明,石墨带可以自发嵌入碳管内部,而石墨带边缘的悬键明显影响其在碳管中的嵌入过程和最终的嵌入结构.在嵌入过程中悬键会自行结合或与碳管端口碳原子的悬键结合以消除悬键,从而降低系统能量.悬键结合位置的随机性导致石墨带嵌入后的结构有多样性.
Abstract:
Molecular dynamics(MD)simulations were performed to study interaction between the graphene nanoribbon(GNR)and single-wall carbon nanotube(SWCNT).We found that the process of GNRs encapsulating SWCNT is spontaneous.Those dangling bonds of GNR and ends of SWCNT are removed in random bonding ways for edge atoms of GNR and SWCNT during the process of GNR encapsulating so that GNR can display different configurations in SWCNT.

参考文献/References:

[1] Tzahi C K,Lior S,Onit S L,et al.Torsional electromechanical quantum oscillations in carbon nanotubes[J].Nature Nanotechnology,2006,57(1):36-41.
[2]Lamari Darkrim F,Malbrunot P,Tartaglia G P.Review of hydrogen storage by adsorption in carbon nanotubes[J].Inter J of Hydrogen Energy,2002,27:193-202.
[3]Numata M,Asai M,Kaneko K,et al.Inclusion of cut and as grown single-walled carbon nanotubes in the helical super-structure of schizophyllan and curdlan(ss-1,3-glucans)[J].Journal of the American Chemical Society,2005,127(16):5 875-5 884.
[4]Matthew Y S,Wang F,Huang L M,et al.Probing electronic transitions in individual carbon nanotubes by rayleigh scattering[J].Science,2004,306:1 540-1 543.
[5]Huang J Y,Chen S,Wang Z Q,et al.Superplastic carbon nanotubes[J].Nature,2006,439:281.
[6]Choi W Y,Kang J W,Hwang H J.Structures of ultrathin copper nanowires encapsulated in carbon nanotubes[J].Phys Rev B,2003,68:193 405-408.
[7]Ajayan P M,Colliex C,Lambert J M,et al.Growth of manganese filled carbon nanofibers in the vapor phase[J].Phys Rev Lett,1994,72:1 722-1 725.
[8]Wang L,Zhang H W,Zhang Z Q,et al.Buckling behaviors of single-walled carbon nanotubes filled with metal atoms[J].Appl Phys Lett,2007,91:51 122-1-51 122-3.
[9]Bai J,Wang J,Zeng X C.Multiwalled ice helixes and ice nanotube[J].Proc Natl Acad Sci USA,2006,103:19 664-19 667.
[10]Sun H.COMPASS:an Ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds[J].J Phys Chem B,1998,102:7 338-7 364.
[11]Jiang Yanyan,Li Hui,Li Yunfang,et al.Helical encapsulation of graphene nanoribbon into carbon nanotube[J].American Chemical Society Nano,2011(3):2 126-2 133.
[12]Stuart S J,Tutein A B,Harrison J A.A reactive potential for hydrocarbons with intermolecular interactions[J].J Chem Phys,2000,112:6 472-6 486.
[13]韩同伟,贺鹏飞.石墨烯弛豫性能的分子动力学模拟[J].物理学报,2010,59:3 408-3 413.
[14]Brenner D W.Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films[J].Phys Rev B,1990,42:9 458-9 471.
[15]Brenner D W,Harrison J A,White C T,et al.Molecular dynamics simulations of the nanometer-scale mechanical properties of compressed Buckminster fullerene[J].Thin Solid Films,1991,206:220-223.
[16]Bets K V,Jacobson B I.Spontaneous twist and intrinsic instabilities of pristine graphene nanoribbons[J].Nano Res,2009(2):161-166.
[17]Tersoff J.Empirical interatomic potential for carbon,with applications to amorphous carbon[J].Phys Rev Lett,1988,61:2 879-2 882.
[18]Jorgensen W L,Chandrasekhar L,Madura J D,et al.Comparison of simple potential functions for simulating liquid water[J].J Chem Phys,1983,79:926-935.

相似文献/References:

[1]程承平,陈贵虎,李伟红,等.碳纳米管扭转引起的力学耦合效应[J].南京师大学报(自然科学版),2012,35(04):30.
　Cheng Chengping,Chen Guihu,Li Weihong,et al.Torsion-Induced Behaviors of Single-Walled and Double-Walled Carbon Nanotubes[J].Journal of Nanjing Normal University(Natural Science Edition),2012,35(04):30.
[2]罗成林,蔡琳晖,何向东,等.一种可能的单壁碳纳米管成核机制[J].南京师大学报(自然科学版),2007,30(01):122.

备注/Memo

备注/Memo:
收稿日期:2013-05-02.
基金项目:国家自然科学
基金项目(11147185).
通讯联系人:罗成林,博士,教授,研究方向:凝聚态物理,E-mail:clluo@njnu.edu.cn
更新日期/Last Update: 2013-12-30