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

doi:10.7503/cjcu20160100

Abstract

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

CLC Number:

TrendMD:

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

Figures/Tables 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.

References 32

[1]	Iijima S., Nature, 1991, 354, 56—58
[2]	Perebeinos V., Tersoff J., Phys. Rev. Lett., 2015, 114, 085501
[3]	Niu L. L., Huang D., Du J. J., Wei Y., Hu C. F., Ye J. Y., Chen W. Y., Chem. J. Chinese Universities, 2015, 36(10), 1873—1879
	(牛璐璐, 黄棣, 杜晶晶, 魏延, 胡超凡, 叶家业, 陈维毅. 高等学校化学学报, 2015, 36(10), 1873—1879)
[4]	Yang M. X., Ma J., Sun Y. R., Xiong X. Z., Li C. L., Li Q., Chen J. H., Chem. J. Chinese Universities, 2015, 35(3), 570—575
	(杨明轩, 马杰, 孙怡然, 熊新竹, 李晨璐, 李强, 陈君红. 高等学校化学学报, 2015, 35(3), 570—575)
[5]	Ma X. D., Roslyak O., Duque J. G., Pang X.Y., Doorn S. K., Piryatinski A., Dunlap D. H., Htoon H., Phys. Rev. Lett., 2015, 115, 017401
[6]	Ozden S., Autreto P. A. S., Tiwary C. S., Khatiwada S., Machado L., Galvao D. S., Vajtai R. V., Barrera E. V., Ajayan P. M., Nano Lett., 2014, 14(7), 4131—4137
[7]	Aitkaliyeva A., Shao L., Carbon, 2012, 50, 4680—4684
[8]	Arenal R., Lopez-Bezanilla A., ACS Nano, 2014, 8(8), 8419—8425
[9]	Aitkaliyeva A., Martin M. S., Harriman T. A., Hildebrand D. S., Lucca D. A., Wang J., Chen D., Shao L., Phys. Rev. B, 2014, 89, 235437
[10]	Krasheninnikov A.V., Nordlund K., J. Appl. Phys., 2010, 107, 071301
[11]	Titova L. V., Pint C. L., Zhang Q., Hauge R. H., Kono J., Hegmann F. A., Nano Lett., 2015, 15(5), 3267—3272
[12]	Merrill A., Cress C. D., Rossi J. E., Cox N. D., Landi B. J., Phys. Rev. B, 2015, 92, 075404
[13]	Xu Z. J., Zhang W., Zhu Z. Y., Huai P., Nanotechnology, 2009, 20, 125706
[14]	Rossi J. E., Cress C. D., Merrill A., Soule K. J., Cox N. D., Landi B. J., Carbon, 2015, 81, 488—496
[15]	Yang J. Q., Li X. J., Ma G. L., Liu C. M., Zou M. N., Acta Phys. Sin., 2015, 64, 136401
	(杨剑群, 李兴冀, 马国亮, 刘超铭, 邹梦楠. 物理学报, 2015, 64, 136401)
[16]	Terrones M., Terrones H., Banhart F., Charlier J. C., Ajayan P. M., Science, 2000, 288, 1226—1229
[17]	Gupta S., Patel R. J., Smith N., Giedd R. E., Hui D., Diamond Relat. Mater., 2007, 16, 236—242
[18]	Tolvanen A., Buchs G., Ruffieux P., Gröning P., Gröning O., Krasheninnikov A. V., Phys. Rev. B, 2009, 79, 125430
[19]	Zhao S. J., Xue J. M., Wang Y. G., Yan S., Appl. Phys. A, 2012, 108, 313—320
[20]	Zhang C., Mao F., Dai J. X., Zhang F. S., Comput. Mater. Sci., 2014, 93, 15—21
[21]	Zhang C., Mao F., Zhang F. S., Zhang Y., Chem. Phys. Lett., 2012, 541, 92—95
[22]	Zhang C., Mao F., Zhang F. S., Eur. Phys. J. Appl. Phys., 2013, 64, 10401
[23]	Takai T., Lee C., Halicioglu T., Tiller W. A., J. Phys. Chem., 1990, 94, 4480
[24]	Tersoff J., Phys. Rev. Lett., 1998, 61, 2879
[25]	Brenner D. W., Phys. Rev. B, 1990, 42, 9458
[26]	Wang Z. X., Ke X. Z., Zhu Z. Y., Zhang F. S., Ruan M. L., Yang J. Q., Phys. Rev. B, 2000, 61, R2472
[27]	Mao F., Zhang C., Zhang Y., Zhang F. S., Chin. Phys. Lett., 2012, 29(7), 076101
[28]	Jones J. E., Proc. R. Soc. Lond. A, 1924, 106(738), 463—477
[29]	Swope W. C., Andersen H. C., Berens P. H. , Wilson K. R., J. Chem. Phys., 1982, 76, 637—649
[30]	Humphrey W., Dalke A., Schulten K., J. Mol. Graphics, 1996, 14, 33—38
[31]	Elstner M., Porezag D., Jungnickel G., Elsner J., Haugk M., Frauenheim T., Suhai S., Seifert G., Phys. Rev. B, 1998, 58, 7260—7268
[32]	Lu A. J., Pan B. C., Phys. Rev. Lett., 2004, 92, 105504