| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
|
|
|
|
Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes: A First-Principles Study |
PAN Li-Jun1,2, CHEN Wei-Guang1, ZHANG Rui-Qin2, HU Xing1, JIA Yu1 |
| 1Laboratory of Material Physics of the Ministry of Education, Zhengzhou University, Zhengzhou 450001 2Center of Super-Diamond and Advanced Films (COSDAF), Department of Physics and Materials Science, City University of Hong Kong, Hong Kong |
|
| Cite this article: |
|
PAN Li-Jun, CHEN Wei-Guang, ZHANG Rui-Qin et al 2010 Chin. Phys. Lett. 27 077304 |
|
|
|
|
Abstract Using density functional theory, we study high hydrogenated zigzag single-walled carbon nanotubes from (7,0) to (11,0). Two structure transitions are classified: type A is a metallic transition and type B is a "semiconductive transition'' according to the energy band structure. The charge density transforms only at the C-C bonds without hydrogenated sites. The sp3 hybridization is mainly enhanced for all the C-C bonds in the vertical axial direction for type-A configurations, and the sp3 hybridization mainly increases for all C-C bonds along the axial direction for the type-B case.
|
| Keywords:
73.63.Fg
73.22.-f
68.43.BC
|
|
|
Received: 07 December 2009
Published: 28 June 2010
|
|
| PACS: |
73.63.Fg
|
(Nanotubes)
|
| |
73.22.-f
|
(Electronic structure of nanoscale materials and related systems)
|
| |
68.43.Bc
|
(Ab initio calculations of adsorbate structure and reactions)
|
|
|
|
|
|
[1] Ruffieux P, Gröning O, Bielmann M, Mauron P, Schlapbach L and Gröning P 2002 Phys. Rev. B 66 245416
[2] Nilsson A 2002 J. Electron. Spectrosc. 126 3
[3] Zheng G, Li Q Q, Jiang K, Zhang X B, Chen J, Ren Z and Fan S S 2007 Nano Lett. 7 1622
[4] Khare B N, Meyyappan M, Cassell A M, Nguyen C V and Han J 2002 Nano Lett. 2 73
[5] Nikitin A, Ogasawara H, Mann D, Denecke R, Zhang Z, Dai H, Cho K J and Nilsson A 2005 Phys. Rev. Lett. 95 225507
[6] Yang X B and Ni J 2006 Phys. Rev. B 74 195437
[7] Gülseren O, Yildirim T and Ciraci S 2002 Phys. Rev. B 66 121401
[8] Bauschlicher C W 2000 Chem. Phys. Lett. 322 237
[9] Bauschlicher C W and So C R 2002 Nano Lett. 2 337
[10] Dinadayalane T C, Kaczmarek A, Lukaszewicz J and leszczynski J 2007 J. Phys. Chem. C 111 7376
[11] Jia G X, Li J Q and Zhang Y F 2006 Chem. Phys. Lett. 418 40
[12] Yang F H, Lachawiec A J and Yang R T 2006 J. Phys. Chem. B 110 6236
[13] Zhao M W, Xia Y Y, Ma Y C, Ying M J, Liu X D and Mei L M 2002 Chin. Phys. Lett. 19 1498
[14] Park K A, Seo K and Lee Y H 2005 J. Phys. Chem. B 109 8967
[15] Blase X, Benedict L X, Shirley E L and Louie S G 1994 Phys. Rev. Lett. 72 1878
[16] Reich S, Thomsen C 2002 Phys. Rev. B 65 155411
[17] Ordejón P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10441
[18] Sánchez-Portal D, Ordejón P, Artacho E and Soler J M 1997 Int. J. Quantum Chem. 65 453
[19] Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejón P and Sánchez-Portal D 2002 J. Phys. Condens. Matter. 14 2745
[20] Boys F S and Bernardi F 2002 Mol. Phys. 100 65
[21] Seifert G, Köhler T and Frauenheim T 2000 Appl. Phys. Lett. 77 1313
[22] Denis P A, Lribarne F and Faccio R 2009 J. Chem. Phys. 130 194704
[23] Gülseren O, Yildirim T and Ciraci S 2002 Phys. Rev. B 65 153405
[24] Lee S M, An K H, Lee Y H, Seifert G and Frauenheim T 2001 J. Am. Chem. Soc. 123 5059
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
