锯齿形单壁碳纳米管的穿透能研究

doi:10.7503/cjcu20160100

高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (6): 1108.doi: 10.7503/cjcu20160100

锯齿形单壁碳纳米管的穿透能研究

张超, 潘成岭(), 盛绍顶

多尺度材料与分子催化实验室, 安徽理工大学材料科学与工程学院, 淮南 232001

收稿日期:2016-02-17 出版日期:2016-06-10 发布日期:2016-05-26
作者简介:联系人简介: 潘成岭, 男, 博士, 教授, 主要从事多尺度材料的性能研究. E-mail:chengling_pan@126.com
基金资助:
国家自然科学基金(批准号: 11505003, 21201006)、安徽省自然科学基金(批准号: 1608085QA20)和安徽理工大学科研启动基金(批准号: ZX944)资助

Study on the Penetrating Energy of Zigzag Single-walled Carbon Nanotubes^†

ZHANG Chao, PAN Chengling^*(), SHENG Shaoding

Laboratory of Multiscale Materials and Molecular Catalysis, School of Materials Science and Engineering,Anhui University of Science and Technology, Huainan 232001, China

Received:2016-02-17 Online:2016-06-10 Published:2016-05-26
Contact: PAN Chengling E-mail:chengling_pan@126.com
Supported by:
† Supported by the National Natural Science Foundation of China(Nos.11505003, 21201006), the Natural Science Foundation of Anhui Province, China(No.1608085QA20) and the Introduced Doctor’s Startup Fund from the Anhui University of Science and Technology, China(No.ZX944)

摘要/Abstract

摘要：

基于分子动力学方法, 研究了载能碳离子碰撞锯齿形单壁碳纳米管过程中初级碰撞原子(PKA)的运动过程和能量变化过程. 分析了手性指数为(2n+1,0)(n=2~9)的单壁碳纳米管中PKA的穿透能与载能碳离子入射能间的关系. 结果表明, 穿透能与入射能之间呈线性增长关系, 线性变化的斜率与碳纳米管直径有关. 通过分析PKA势能随模拟时间的变化规律, 阐述了初级碰撞原子的穿透能随入射能的增加而增加的物理机制.

关键词: 碳纳米管, 分子动力学, 能量转移, 穿透能, 碰撞

Abstract:

The movement process and energy change of the primary knock-on atom were investigated after an energetic carbon ion colliding with single-walled carbon nanotubes via a molecular dynamics method. The relationship between the penetrating energy of the primary knock-on atom and the incident energy of the projectile carbon ion was analyzed for (2n+1,0)(n=2—9) zigzag single-walled carbon nanotubes. It was found that the penetrating energy increases linearly with the incident energy in the energy range under discussion. The linear slop was related to the nanotube diameter. The physical mechanism of linear increase was explained in detail by analyzing the time evolution of the potential energy of primary knock-on atom.

Key words: Carbon nanotube, Molecular dynamics, Energy transfer, Penetrating energy, Collision

中图分类号:

TrendMD:

张超, 潘成岭, 盛绍顶. 锯齿形单壁碳纳米管的穿透能研究. 高等学校化学学报, 2016, 37(6): 1108.

ZHANG Chao, PAN Chengling, SHENG Shaoding. Study on the Penetrating Energy of Zigzag Single-walled Carbon Nanotubes^†. Chem. J. Chinese Universities, 2016, 37(6): 1108.

图/表 8

Table 1 Parameters of carbon nanotubes

Index	Diameter/nm	Number	Length/nm
(5,0)	0.39	120	2.60
(7,0)	0.55	168	2.60
(9,0)	0.71	216	2.60
(11,0)	0.86	264	2.60
(13,0)	1.02	312	2.60
(15,0)	1.17	360	2.60
(17,0)	1.33	408	2.60
(19,0)	1.49	456	2.60

Table 2 Parameters of the THTL potential[23]

Parameter	Two-body	Parameter	Three-body
q₁	10.149804	Z/eV	20.0
q₂/nm^-1	79.36986	h	0.205
q₃/eV	261.527033	p	1.34
q₄/nm^-1	5.27263	b/nm^-1	5.88
q₅/nm	0.3071221

Fig.1 Atomic processes and final structures at the incident energy of 1 keV

Fig.2 Time evolutions of the kinetic energies of the projectile(EPk, a), the PKA(EkPKA, b) and the SKA(EkSKA, c) for the(8,0) single-walled CNT at the incident energy of 1 keV

Fig.3 Time evolutions of EkPKA for incident energies Ein ranging from 40 eV to 100 eVEin/eV: a. 40; b. 50; c. 60; d. 70; e. 80; f. 90; g. 100.

Fig.4 Atomic processes(A1—D1) and corresponding to the charge density distributions(A2—D2) at the incident energy of 40.0 eV t/fs: (A1, B1) 50; (A2, B2) 65; (C1, C2) 74; (D1, D2) 82.

Fig.5 Penetrating energy(EptPKA) as a function of the Ein for the (2n+1,0)(n=2—9) single-walled carbon nanotubesInsert shows the static penetrating energy(Ept0PKA) and the slope of the linear curve as functions of nanotube diameter. a. n=2; b. n=3; c. n=4; d. n=5; e. n=6; f. n=7; g. n=8; h. n=9.

Fig.6 Time evolutions of the potential energies of PKA(EpPKA) for incident energies ranging from 40.0 eV to 100.0 eVEin/eV: a. 40; b. 50; c. 60; d. 70; e. 80; f. 90; g. 100. The solid triangles and the solid dots indicate the extreme points of the potential energy of PKA, which are attributed to the collisions of the incident ions and the interactions between the PKA and the atoms on the rear wall, respectively. Insert shows the time evolutions EkPKA(h) and EpPKA(i) of the PKA, and the distance(j) between the incident carbon ion and the PKA at the incident energy of 40.0 eV, respectively.

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锯齿形单壁碳纳米管的穿透能研究

Study on the Penetrating Energy of Zigzag Single-walled Carbon Nanotubes^†

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锯齿形单壁碳纳米管的穿透能研究

Study on the Penetrating Energy of Zigzag Single-walled Carbon Nanotubes†

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Study on the Penetrating Energy of Zigzag Single-walled Carbon Nanotubes^†