碳纳米管包裹的硅纳米线复合结构的热稳定性研究

卢顺顺; 张晋敏; 郭笑天; 高廷红; 田泽安; 何帆; 贺晓金; 吴宏仙; 谢泉

doi:10.7498/aps.65.116501

摘要

采用经典分子动力学方法模拟一定直径[111]晶向的硅纳米线填充不同扶手椅型单壁碳纳米管复合结构的加热过程, 通过可视化和能量分析的方法判断复合结构中硅纳米线和碳纳米管的热稳定性. 通过讨论碳纳米管的空间限制作用和分子间相互作用力的关系, 对碳纳米管和硅纳米线的热稳定性变化进行初步解释. 研究发现碳纳米管中硅纳米线的热稳定性和碳纳米管的直径关系密切: 当管径较小时, 硅纳米线的热稳定性有所提高, 当管径增大到一定大小时, 硅纳米线的热稳定性会突然显著地下降, 直到硅纳米线与管壁不存在分子间相互作用力, 硅纳米线的热稳定性才会恢复. 而硅纳米线填充到碳纳米管中对碳纳米管的热稳定性有着明显的降低作用.

关键词:

Abstract

To guide the experiment research, the thermal stability of composite silicon nanowire encapsulated in carbon nanotubes is investigated by computer simulation. The cubic-diamond-structured silicon nanowires with the same diameter and [111] orientationt are filled in some armchaired single-walled carbon nanotubes. The heat process of compound structure of silicon nanowire encapsulated in carbon nanotubes is simulated by classical molecular dynamic method. Through the visualization and energy analysis method, the thermal stability of composite structure is studied. The changes in the thermal stability of silicon nanowires and carbon nanotubes are explained by the relationship between carbon nanotube space constraint and van der Waals force. It is found that the diameter of the carbon nanotubes is closely related to the thermal stability of silicon nanowires inside. When the nanotube diameter is small, thermal stability of silicon nanowires increases; when the nanotube diameter increases up to a certain size, the thermal stability of silicon nanowires will suddenly drop significantly: until the distance between silicon nanowires and the wall of carbon nanotube is greater than 1 nm, the thermal stability of silicon nanowires will be restored. On the other hand, silicon nanowires filled into the carbon nanotubes have an effect of reducing the thermal stability of carbon nanotubes.

Keywords:

作者及机构信息

1.
贵州大学大数据与信息工程学院, 新型光电子材料与技术研究所, 贵阳 550025

通信作者: 张晋敏, jmzhang@gzu.edu.cn

基金项目: 国家自然科学基金(批准号: 61264004)、贵州省国际科技合作项目(批准号: 黔科合外G字[2012]7004)、贵州省高层次创新人才培养项目(批准号: 黔科合人才[2015]4015)和贵州省自然科学基金(批准号: 黔科合J字[2013]2119)资助的课题.

Authors and contacts

1.
Institute of New Optoelectronic Materials and Technology, College of Electronic Information, Guizhou University, Guiyang 550025, China

Corresponding author: Zhang Jin-Min, jmzhang@gzu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61264004), International Science and Technology Cooperation Project of Guizhou Province, China (Grant No. [2012]7004), High Level Creative Talents Training Project of Guizhou Province, China (Grant No. [2015]4015), the Natural Science Foundation of Guizhou Province, China (Grant No. [2013]2119).

参考文献

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[19]	Zhang X, Zeng X, Zhang S, Liu F 2016 Mater. Sci. Semicond. Process. 41 457
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[29]	Zhang K, Stocks G M, Zhong J 2007 Nanotechnology 18 285703
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[31]	Marsen B, Sattler K 1999 Phys. Rev. B 60 11593

施引文献

[1]	Sridhar S, Tiwary C, Vinod S, Taha-Tijerina J J, Sridhar S, Kalaga K, Sirota B, Hart A H C, Ozden S, Sinha R K, Harsh, Vajtai R, Choi W, Kordas K, Ajayan P M 2014 ACS Nano 8 7763
[2]	Yu W J, Liu C, Hou P X, Zhang L, Shan X Y, Li F, Cheng H M 2015 ACS Nano 9 5063
[3]	Cao Q, Han S-J, Tersoff J, Franklin A D, Zhu Y, Zhang Z, Tulevski G S, Tang J, Haensch W 2015 Science 350 68
[4]	Lusk M T, Hamm N 2007 Phys. Rev. B 76 125422
[5]	Fang R R, He Y Z, Zhang K, Li H 2014 J. Phys. Chem. C 118 7622
[6]	Sun F, Li H, Liew K M 2010 Carbon 48 1586
[7]	Esfarjani K, Farajian A A, Hashi Y, Kawazoe Y 1999 Appl. Phys. Lett. 74 79
[8]	Li S L, Zhang J M 2011 Acta Phys. Sin. 60 834 (in Chinese) [李姝丽, 张建民 2011 物理学报 60 834]
[9]	Koga K, Gao G, Tanaka H, Zeng X C 2001 Nature 412 802
[10]	Takaiwa D, Koga K, Tanaka H 2007 Molec. Simulat. 33 127
[11]	Mahdizadeh S J, Goharshadi E K 2013 J. Nanoparticle Res. 15 1393
[12]	Zhou Z, Wang J, Zhu X, Lu X, Guan W, Yang Y 2015 J. Mol. Model 21 2564
[13]	Hodak M, Girifalco L A 2003 Phys. Rev. B 67 075419
[14]	Nishio K, Ozaki T, Morishita T, Mikami M 2008 Phys. Rev. B 77 201401
[15]	Zhang X Q, Li H, Liew K M 2007 J. Appl. Phys. 102 073709
[16]	Zou X C, Wu M S, Liu G, Ouyang C Y, Xu B 2013 Acta Phys. Sin. 62 347 (in Chinese) [邹小翠, 吴木生, 刘刚, 欧阳楚英, 徐波 2013 物理学报 62 347]
[17]	Jeong N, Yeo J G 2012 Nanotechnology 23 285604
[18]	Liu Q, Zou R, Bando Y, Golberg D, Hu J 2015 Prog. Mater. Sci. 70 1
[19]	Zhang X, Zeng X, Zhang S, Liu F 2016 Mater. Sci. Semicond. Process. 41 457
[20]	Tsai J Y, Hu H H, Wu Y C, Jhan Y R, Chen K M, Huang G W 2014 IEEE Electron Device Lett. 35 366
[21]	Li J, Pud S, Petrychuk M, Offenhausser A, Vitusevich S 2014 Nano Lett. 14 3504
[22]	Nishio K, Morishita T, Shinoda W, Mikami M 2006 J. Chem. Phys. 125 074712
[23]	Vo T, Williamson A J, Galli G 2006 Phys. Rev. B 74 045116
[24]	Hever A, Bernstein J, Hod O 2012 J. Chem. Phys. 137 214702
[25]	Meng L J, Xiao H P, Tang C, Zhang K W, Zhong J X 2009 Acta Phys. Sin. 58 7781 (in Chinese) [孟利军, 肖化平, 唐超, 张凯旺, 钟建新 2009 物理学报 58 7781]
[26]	Stukowski A 2010 Modell. Simulat. Mater. Sci. Engineer. 18 015012
[27]	Tersoff J 1986 Phys. Rev. Lett. 56 632
[28]	Tersoff J 1989 Phys. Rev. B 39 5566
[29]	Zhang K, Stocks G M, Zhong J 2007 Nanotechnology 18 285703
[30]	Belonoshko A B, Skorodumova N V, Rosengren A, Johansson B 2006 Phys. Rev. B 73 012201
[31]	Marsen B, Sattler K 1999 Phys. Rev. B 60 11593

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