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Chin. Phys. B, 2010, Vol. 19(9): 097104    DOI: 10.1088/1674-1056/19/9/097104
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube

Yang Pei-Fang(杨培芳)a), Wu Feng-Min(吴锋民)a)†, Teng Bo-Tao(滕波涛)b), Liu Sha(刘莎)a), and Jiang Jian-Zhong(蒋健中)c)‡
 Institute of Condensed Matter Physics, Zhejiang Normal University, Jinhua 321004, China;  College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004, China;  International Center for New-Structured Materials (ICNSM), Zhejiang University and Laboratory of New-Structured Materials, Department of Materials Science and Engineering, College of Materials Science and Chemical Engineering, Zhejiang University, Hangzhou 310027, China
Abstract  This paper systematically studies the rolling effects of the (n, n) single-wall carbon nanotubes (SWCNT) with different curvatures on Rh adsorption behaviours by using density functional theory. The outside charge densities of SWCNTs are found to be higher than those inside, and the differences decrease with the increase of the tube radius. This electronic property led to the discovery that the outside adsorption energies are higher than the inside ones, and that the differences are reduced with the increase of the tube radius. Partial density of states and charge density difference indicate that these strong interactions induce electron transfer between Rh atoms and SWCNTs.
Keywords:  density functional theory      single-walled carbon nanotube      rhodium atom      adsorption  
Received:  22 January 2010      Revised:  25 March 2010      Accepted manuscript online: 
PACS:  7115J  
  7125W  
  7120C  
  7125  
Fund: Project supported by the National Basic Research Programs of China (Grant No. 2006CB708612).

Cite this article: 

Yang Pei-Fang(杨培芳), Wu Feng-Min(吴锋民), Teng Bo-Tao(滕波涛), Liu Sha(刘莎), and Jiang Jian-Zhong(蒋健中) Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube 2010 Chin. Phys. B 19 097104

[1] Iijima S 1991 Nature (London) 354 56
[2] Yagi Y, Briere T M, Sluiter M H F, Kumar V, Farajian A A and Kawazoe Y 2004 Phys. Rev. B 69 075414
[3] Durgun E, Dag S, Bagci V M K, Gülseren O, Yildirim T and Ciraci S 2003 Phys. Rev. B 67 201401
[4] Ni M Y, Wang X L and Zeng Z 2009 Chin. Phys. B 18 357
[5] Chen G D, Wang L D, An B, Yang M, Cao D C and Liu G Q 2009 Acta Phys. Sin. 58 1190 (in Chinese)
[6] Bagci V M K, Gülseren O, Yildirim T, Gedik Z and Ciraci S 2002 Phys. Rev. B 66 045409
[7] Miao L, Liu H J, Wen Y W, Zhou X and Hu C Z 2008 J. Appl. Phys. 103 016106
[8] Yuan S J, Kong Y, Wen F S and Li F S 2007 J. Phys.: Condens. Matter 19 466203
[9] Yang X B and Ni J 2004 Phys. Rev. B 69 125419
[10] Pan X L, Fan Z L, Chen W, Ding Y J, Luo H Y and Bao X H 2007 Nature Materials 6 507
[11] Yang P F, Hu J M, Teng B T, Wu F M and Jiang S Y 2009 Acta Phys. Sin. 58 3331 (in Chinese)
[12] Gülseren O, Yildirim T and Ciraci S 2001 Phys. Rev. Lett. 87 116802
[13] Krasheninnikov A V, Nordlund K, Lehtinen P O, Foster A S, Ayuela A and Nieminen R M 2004 Phys. Rev. B 69 073402
[14] Gülseren O, Yildirim T and Ciraci S 2002 Phys. Rev. B 65 153405
[15] Zhao M W, Xia Y Y, Ma Y C, Ying M J, Liu X D and Mei L M 2002 Phys. Rev. B 66 155403
[16] Stojkovic D, Lammert P E and Crespi V H 2007 Phys. Rev. Lett. 99 026802
[17] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
[18] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[19] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhois C 1992 Phys. Rev. B 46 6671
[20] Blöchl 1994 Phys. Rev. B 50 17953 endfootnotesize
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