Preferred orientations of encapsulated C60 molecules inside single wall carbon nanotubes

doi:10.1088/1674-1056/22/7/076101

中国物理B ›› 2013, Vol. 22 ›› Issue (7): 76101-076101.doi: 10.1088/1674-1056/22/7/076101

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Preferred orientations of encapsulated C₆₀ molecules inside single wall carbon nanotubes

姚震, 刘然, 马凤仙, 路双臣, 田夫波, 段德芳, 崔田, 刘冰冰

State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

收稿日期:2013-03-13 修回日期:2013-03-20 出版日期:2013-06-01 发布日期:2013-06-01
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2011CB808200), the National Natural Science Foundation of China (Grant Nos. 10979001, 51025206, 51032001, and 21073071), and the Cheung Kong Scholars Programme of China.

Preferred orientations of encapsulated C₆₀ molecules inside single wall carbon nanotubes

Yao Zhen (姚震), Liu Ran (刘然), Ma Feng-Xian (马凤仙), Lu Shuang-Chen (路双臣), Tian Fu-Bo (田夫波), Duan De-Fang (段德芳), Cui Tian (崔田), Liu Bing-Bing (刘冰冰)

State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

Received:2013-03-13 Revised:2013-03-20 Online:2013-06-01 Published:2013-06-01
Contact: Liu Bing-Bing E-mail:liubb@jlu.edu.cn
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2011CB808200), the National Natural Science Foundation of China (Grant Nos. 10979001, 51025206, 51032001, and 21073071), and the Cheung Kong Scholars Programme of China.

摘要/Abstract

摘要： A systematical study of the orientational behavior of C₆₀ molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube filled with two C₆₀ (denoted as C₆₀-1 and C₆₀-2) molecules. We studied the preferred orientation of the C₆₀-1 molecule when the neighboring C₆₀-2 molecule was fixed at the pentagon, double-bond, and hexagon orientations respectively. Our results showed that the C₆₀-1 molecule prefers the pentagon (hexagon) orientation when the tube diameter is smaller (larger) than 1.31 nm (1.36 nm). For the tube diameter in between, the preferred molecular orientation of C₆₀-1 changes from pentagon to hexagon with the increasing tube diameter when the neighboring C₆₀-2 molecule is fixed at the pentagon or double-bond orientation. A novel vertex orientation for the C₆₀-1 molecule has been found when the C₆₀-2 molecule is fixed at the hexagon orientation.

关键词: peapod, C₆₀, nanotube, orientation

Abstract: A systematical study of the orientational behavior of C₆₀ molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube filled with two C₆₀ (denoted as C₆₀-1 and C₆₀-2) molecules. We studied the preferred orientation of the C₆₀-1 molecule when the neighboring C₆₀-2 molecule was fixed at the pentagon, double-bond, and hexagon orientations respectively. Our results showed that the C₆₀-1 molecule prefers the pentagon (hexagon) orientation when the tube diameter is smaller (larger) than 1.31 nm (1.36 nm). For the tube diameter in between, the preferred molecular orientation of C₆₀-1 changes from pentagon to hexagon with the increasing tube diameter when the neighboring C₆₀-2 molecule is fixed at the pentagon or double-bond orientation. A novel vertex orientation for the C₆₀-1 molecule has been found when the C₆₀-2 molecule is fixed at the hexagon orientation.

Key words: peapod, C₆₀, nanotube, orientation

中图分类号: (Structure of nanoscale materials)

61.46.-w

61.48.-c (Structure of fullerenes and related hollow and planar molecular structures) 67.30.ef (Thermodynamics) 73.20.At (Surface states, band structure, electron density of states)

姚震, 刘然, 马凤仙, 路双臣, 田夫波, 段德芳, 崔田, 刘冰冰. Preferred orientations of encapsulated C₆₀ molecules inside single wall carbon nanotubes[J]. 中国物理B, 2013, 22(7): 76101-076101.

Yao Zhen (姚震), Liu Ran (刘然), Ma Feng-Xian (马凤仙), Lu Shuang-Chen (路双臣), Tian Fu-Bo (田夫波), Duan De-Fang (段德芳), Cui Tian (崔田), Liu Bing-Bing (刘冰冰). Preferred orientations of encapsulated C₆₀ molecules inside single wall carbon nanotubes[J]. Chin. Phys. B, 2013, 22(7): 76101-076101.

参考文献 41

[1]	Iijima S 1991 Nature 354 56
[2]	Bandow S, Takizawa M, Hirahara K, Yudasaka M and Iijima S 2001 Chem. Phys. Lett. 337 48
[3]	Sloan J, Hammer J, Zwiefka-Sibley M and Green M L H 1998 Chem. Commun. 3 347
[4]	Sloan J, Wright D M, Woo H G, Bailey S, Brown G, York A P E, Coleman K S, Hutchison J L and Green M L H 1999 Chem. Commun. 8 699
[5]	Meyer R R, Sloan J, Dunin-Borkowski R E, Kirkl A I, Novotny M C, Bailey S R, Hutchinson J L and Green M L H 2000 Science 289 1324
[6]	Sloan J, Novotny M C, Bailey S R, Brown G, Xu C, Williams V C, Friedrichs S, Flahaut E, Callender R L, York A P E, Coleman K S, Green M L H, Dunin-Borkowski R E and Hutchison J L 2000 Chem. Phys. Lett. 329 61
[7]	Fan X, Dickey E C, Eklund P C, Williams K A, Grigorian L, Buczko R, Pantelides S T and Pennycook S J 2000 Phys. Rev. Lett. 84 4621
[8]	Sloan J, Terrones M, Nufer S, Friedrichs S, Bailey S R, Woo H G, Ruhle M, Hutchison J L and M L H Green 2002 J. Am. Chem. Soc. 124 2116
[9]	Sloan J, Grosvenor S J, Friedrichs S, Kirkland A I, Hutchison J L and Green M L H 2002 Angew. Chem. Int. Ed. 41 1156
[10]	Koga K, Gao G T, Tanaka H and Zeng X C 2001 Nature 412 802
[11]	Wang Y, Zhao Y J and Huang J P 2012 Chin. Phys. B 21 076102
[12]	Xie Y and Zhang J M 2011 Chin. Phys. B 20 127302
[13]	Liu H, Dong J M, Qian M C and Wan X G 2003 Chin. Phys. Soc. 12 0542
[14]	Smith B W, Monthioux M and Luzzi D E 1998 Nature 396 323
[15]	Smith B W, Russo R M, Chikkannanavar S B and Luzzi D E 2002 J. Appl. Phys. 91 9333
[16]	Burteaux B, Claye A, Smith B W, Monthioux M, Luzzi D E and Fischer J E 1999 Chem. Phys. Lett. 310 21
[17]	Okazaki T, Okubo S, Nakanishi T, Joung S K, Saito T, Otani M, Okada S, Bandow S and Iijima S 2008 J. Am. Chem. Soc. 130 4122
[18]	Hornbaker D J, Kahng S J, Misra S, Smith B W, Johnson A T, Mele E J, Luzzi D E and Yazdani A 2002 Science 295 828
[19]	Lee J, Kim H, Kahng S J, Kim G, Son Y W, Ihm J, Kato H, Wang Z W, Okazaki T, Shinohara H and Kuk Y 2002 Nature 415 1005
[20]	Okada S, Saito S and Oshiyama A 2001 Phy. Rev. Lett. 86 3835
[21]	Otani M, Okada S and Oshiyama A 2003 Phys. Rev. B 68 125424
[22]	Rochefort A 2003 Phys. Rev. B 67 115401
[23]	Okada S, Otani M and Oshiyama A 2003 Phys. Rev. B 67 205411
[24]	Abou-Hamad E, Kim Y, Wagberg T, Beosch D, Aloni S, Zettl A, Rubio A, Luzzi D E and Goze-Bac C 2009 ACS Nano 3 3878
[25]	David W I F, Ibberson R M, Matthewman J C, Prassides K, Dennis T J S, Hare J P, Kroto H W, Taylor R and Walton D R M 1991 Nature 353 147
[26]	Alemany M M G, Rey C, Dieguez O and Gallego L J 2000 J. Chem. Phys. 112 10711
[27]	Girifalco L A 1992 J. Phys. Chem. 96 858
[28]	Rols S, Cambedouzou J, Chorro M, Schober H, Agafonov V, Launois P, Davydov V, Rakhmanina A V, Katura H and Sauvajol J L 2008 Phys. Rev. Lett. 101 065507
[29]	Cambedouzou J, Rols S, Almairac R, Sauvajol J L, Kataura H and Schober H 2005 Phys. Rev. B 71 041403
[30]	Matsuda K, Maniwa Y and Kataura H 2008 Phys. Rev. B 77 075421
[31]	Zou Y G, Liu B B, Wang L C, Liu D D, Yu S D, Wang P, Wang T Y, Yao M G, Li Q J, Zou B, Cui T, Wagberg T, Sundqvist B and Mao H W 2009 Proc. Natl. Acad. Sci. USA 106 22135
[32]	Michel K H, Verberck B and Nikolaev A V 2005 Phys. Rev. Lett. 95 185506
[33]	Michel K H, Verberck B and Nikolaev A V 2005 Eur. Phys. J. B 48 113
[34]	Verberck B and Michel K H 2006 Phys. Rev. B. 74 045421
[35]	Zou Y G, Liu B B, Yao M G, Hou Y Y, Yu S D, Wang P, Li B, Zou B, Cui T and Zou G T 2007 Phys. Rev. B 76 195417
[36]	Rappe A K, Casewit C J, Colwell K S, Goddard III W A and Skiff W M 1992 J. Am.Chem. Soc. 114 10024
[37]	Hodak M and Girifalco L A 2001 Chem. Phys. Lett. 350 405
[38]	Troche K S, Coluci V R., Braga S F, Chinellato D D, Ssto F, Legoas S B, Rurali R and Galvao D S 2005 Nano Lett. 5 349
[39]	Girifalco L A, Hodak M and Lee R S 2000 Phys. Rev. B 62 13104
[40]	Song J and Cappelletti R L 1994 Phys. Rev. B 50 14678
[41]	Verberck B, Cambedouzou J, Vliegenthart G A, Gompper G and Launois P 2012 Fullerence, Nanotubes, and Carbon Nanostructures 20 371

Preferred orientations of encapsulated C₆₀ molecules inside single wall carbon nanotubes

Preferred orientations of encapsulated C₆₀ molecules inside single wall carbon nanotubes

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