Chin. Phys. Lett.  2015, Vol. 32 Issue (03): 036101    DOI: 10.1088/0256-307X/32/3/036101
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
Stability and Electronic Properties of Hydrogenated Zigzag Carbon Nanotube Focused on Stone–Wales Defect
PAN Li-Jun**, ZHANG Jie, CHEN Wei-Guang, TANG Ya-Nan
College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044
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PAN Li-Jun, ZHANG Jie, CHEN Wei-Guang et al  2015 Chin. Phys. Lett. 32 036101
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Abstract We present a first-principles study of the chemisorption of hydrogen on a Stone–Wales (SW) defective carbon nanotube (10,0). The investigated configurations include four configurations covering single defects and double defects. One hydrogen dimer adsorption is energetically favored on bonds shared by carbon heptagon-heptagon for configurations with the defect parallel to the tube axis compared with the carbon pentagon-hexagon sites for ones with a slanted defect. This different behavior is also demonstrated for hydrogen dimer chain adsorption, the favored site for the former ones is through the defect, which is the nearest neighbor site to defect for the latter ones. It is found that the energy band gaps of hydrogenated configurations may be enlarged or decreased by altering the adsorption site or defect position. The semiconductor-to-metal transition may occur for configurations with the defect or defects parallel to the tube axis due to low electronic localization. Our results highlight the interest of the interaction of multi-factor system by providing a detailed bond and position picture of a hydrogenated defective carbon nanotube (10,0).
Published: 26 February 2015
PACS:  61.46.Fg (Nanotubes)  
  31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))  
  73.22.-f (Electronic structure of nanoscale materials and related systems)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/32/3/036101       OR      https://cpl.iphy.ac.cn/Y2015/V32/I03/036101
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PAN Li-Jun
ZHANG Jie
CHEN Wei-Guang
TANG Ya-Nan
[1] Stone A J and Wales D J 1986 Chem. Phys. Lett. 128 501
[2] Monthioux M 2002 Carbon 40 1809
[3] Bockrath M, Liang W, Bozovic D, Hafner J H, Lieber C M, Tinkham M and Park H 2001 Science 291 283
[4] Maltezopoulos T, Kubetzka A, Morgenstern M, Wiesendanger R, Lemay S G and Dekker C 2003 Appl. Phys. Lett. 83 1011
[5] Miyamoto Y, Rubio A, Berber S, Yoon M and Tománek D 2004 Phys. Rev. B 69 121413
[6] Roh S, Lee J, Jang M, Shin M, Ahn J, Park T and Yi W 2010 J. Nanomater. 2010 398621
[7] Nardelli M B, Yakobson B I and Bernholc J 1998 Phys. Rev. Lett. 81 4656
[8] Shimada T, Shirasaki D and Kitamura T 2010 Phys. Rev. B 81 035401
[9] Ajayan P M, Ravikumar V and Charlier J C 1998 Phys. Rev. Lett. 81 1437
[10] Liew K M, He X Q and Wong C H 2004 Acta Mater. 52 2521
[11] Jensen P, Gale J and Blasé X 2002 Phys. Rev. B 66 193403
[12] Zhou L G and Shi S Q 2003 Appl. Phys. Lett. 83 1222
[13] Dinadayalane T C and Leszczynski J 2007 Chem. Phys. Lett. 434 86
[14] Pan B C, Yang W S and Yang J 2000 Phys. Rev. B 62 12652
[15] Ding F 2005 Phys. Rev. B 72 245409
[16] Ertekin E and Chrzan D C 2009 Phys. Rev. B 79 155421
[17] Picozzi S, Santucci S and Lozzi L 2004 J. Chem. Phys. 120 7147
[18] Chakrapani N, Zhang Y M, Nayak S K, Moore J A, Carroll D L, Choi Y Y and Ajayan P M 2003 J. Phys. Chem. B 107 9308
[19] Wang C, Zhou G, Liu H, Wu J, Qiu Y, Gu B L and Duan W 2006 J. Phys. Chem. B 110 10266
[20] Lu X, Chen Z and Schleyer P R 2005 J. Am. Chem. Soc. 127 20
[21] Dinadayalane T C, Murray J S, Concha M C, Politzer P and Leszczynshi J 2010 J. Chem. Theory Comput. 6 1351
[22] Yang H T, Chen J W, Yang L F and Dong J 2005 Phys. Rev. B 71 085402
[23] Lee G D, Wang C Z, Yu J, Yoon E, Hwang N M and Ho K M 2007 Phys. Rev. B 76 165413
[24] Azadi S, Moradian R and Shafaee A M 2010 Comput. Mater. Sci. 49 699
[25] Dinadayalane T C, Kaczmarek A, Lukaszewicz J and Leszczynski J 2007 J. Phys. Chem. C 111 7376
[26] Yang X B and Ni J 2006 Phys. Rev. B 74 195437
[27] Berber S and Tománek D 2009 Phys. Rev. B 80 075427
[28] Miller G P, Kintigh J, Kim E, Weck P F, Berber S and Tománek D 2008 J. Am. Chem. Soc. 130 2296
[29] Zhang A D, Wang D L and Hou D Y 2012 Comput. Theor. Chem. 999 121
[30] Tsetseris L and Pantelides S T 2011 Appl. Phys. Lett. 99 143119
[31] Lee K W and Lee C E 2013 Phys. Rev. B 87 235119
[32] Kim K S, Park K A, Kim H J et al 2003 J. Korean Phys. Soc. 42 S137
[33] Zhang G, Qi P, Wang X et al 2006 J. Am. Chem. Soc. 128 6026
[34] Pan L J, Chen W G, Zhang R Q, Hu X and Jia Y 2010 Chin. Phys. Lett. 27 077304
[35] Blase X, Benedict L X, Shirley E L and Louie S G 1994 Phys. Rev. Lett. 72 1878
[36] Pan L J, Shen Z G, Jia Y and Dai X Q 2012 Physica B 407 2763
[37] Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[38] Ordejón P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10441
[39] Sánchez-Portal D, Ordejón P, Artacho E and Soler J M 1997 Int. J. Quantum Chem. 65 453
[40] Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejón P and S ánchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745
[41] Boys F S and Bernardi F 2002 Mol. Phys. 100 65
[42] Park C J, Kim Y H and Chang K J 1999 Phys. Rev. B 60 10656
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