First-principles study of Ru atoms and clusters adsorbed outside and inside carbon nanotubes

Journal of Chemical Physics

Volumn 132, Issue 23, 2010, Pages

  Gao, Haili ^a   Zhao, Jijun ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CURVATURE EFFECT; D ELECTRONS; DOUBLE-WALLED CARBON NANOTUBES; DOUBLE-WALLED NANOTUBES; EQUILIBRIUM ADSORPTION; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; GEOMETRIC STRUCTURE; METAL ATOMS; SINGLE-WALLED; SINGLE-WALLED NANOTUBE; VALENCE ELECTRON;

ADSORPTION; BINDING ENERGY; CARBON NANOTUBES; CHARGE TRANSFER; CHEMICAL BONDS; ELECTRONEGATIVITY; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONS; ION EXCHANGE; MASS TRANSFER; MULTIWALLED CARBON NANOTUBES (MWCN); SINGLE-WALLED CARBON NANOTUBES (SWCN); TRANSITION METALS;

ATOMS;

EID: 77953825827     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3442369     Document Type: Article

References (43)

1. Y. Zhang, W. N. Franklin, J. R. Chen, and H. Dai, Chem. Phys. Lett. CHPLBC 0009-2614 331, 35 (2000). 10.1016/S0009-2614(00)01162-3
2. Y. Zhang and H. Dai, Appl. Phys. Lett. APPLAB 0003-6951 77, 3015 (2000). 10.1063/1.1324731
3. C. Bittencourt, A. Felten, J. Ghijsen, J. J. Pireaux, W. Drube, R. Erni, and G. Van Tendeloo, Chem. Phys. Lett. CHPLBC 0009-2614 436, 368 (2007). 10.1016/j.cplett.2007.01.065 (Pubitemid 46335792)
4. A. Javey, J. Guo, Q. Wang, M. Lundstrom, and H. Dai, Nature (London) NATUAS 0028-0836 424, 654 (2003). 10.1038/nature01797 (Pubitemid 36987985)
5. E. Unger, G. S. Duesberg, M. Liebau, A. P. Graham, R. Seidel, F. Kreupl, and W. Hoenlein, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 77, 735 (2003). 10.1007/s00339-003-2223-4
6. W. Chen, J. Lee, and Z. Liu, Mater. Lett. MLETDJ 0167-577X 58, 3166 (2004). 10.1016/j.matlet.2004.06.008
7. C. Bittencourt, A. Felten, B. Douhard, J. F. Colomer, G. Van Tendeloo, W. Drube, J. Ghijsen, and J. J. Pireaux, Surf. Sci. SUSCAS 0039-6028 601, 2800 (2007). 10.1016/j.susc.2006.12.045 (Pubitemid 46962625)
8. J. M. Planeix, N. Coustel, B. Coq, V. Brotons, P. Kumbhar, R. Dutartre, P. Geneste, P. Bernier, and P. M. Ajayan, J. Am. Chem. Soc. JACSAT 0002-7863 116, 7935 (1994). 10.1021/ja00096a076
9. H. Chen, J. Lin, Y. Cai, X. Wang, J. Yi, J. Wang, G. Wei, Y. Lin, and D. Liao, Appl. Surf. Sci. ASUSEE 0169-4332 180, 328 (2001). 10.1016/S0169-4332(01) 00374-9 (Pubitemid 32723595)
10. Q. Xu, J. Lin, J. Li, X. Fu, Z. Yang, W. Guo, and D. Liao, J. Mol. Catal. A: Chem. JMCCF2 1381-1169 259, 218 (2006). 10.1016/j.molcata.2006.06.030 (Pubitemid 44573922)
11. Q. Xu, J. Lin, J. Li, X. Fu, Y. Liang, and D. Liao, Catal. Commun. CCAOAC 1566-7367 8, 1881 (2007). 10.1016/j.catcom.2007.03.002 (Pubitemid 47633324)
12. W. Li, C. Liang, J. Qiu, H. Li, W. Zhou, G. Sun, and Q. Xin, React. Kinet. Catal. Lett. RKCLAU 0304-4122 82, 235 (2004). 10.1023/B:REAC.0000034832. 46112.90
13. V. Lordi, N. Yao, and J. Wei, Chem. Mater. CMATEX 0897-4756 13, 733 (2001). 10.1021/cm000210a (Pubitemid 32844941)
14. M. Bahome, L. Jewell, K. Padayachy, D. Hildebrandt, D. Glasser, A. Datye, and N. Coville, Appl. Catal., A ACAGE4 0926-860X 328, 243 (2007). 10.1016/j.apcata.2007.06.018 (Pubitemid 47102183)
15. A. Zhang, J. Dong, Q. Xu, H. Rhee, and X. Li, Catal. Today CATTEA 0920-5861 93-95, 347 (2004). 10.1016/j.cattod.2004.06.122
16. J. Tessonnier, L. Pesant, G. Ehret, M. Ledoux, and C. Pham-Huu, Appl. Catal., A ACAGE4 0926-860X 288, 203 (2005). 10.1016/j.apcata.2005.04.034 (Pubitemid 40893644)
17. W. Chen, X. Pan, M. Willinger, D. Su, and X. Bao, J. Am. Chem. Soc. JACSAT 0002-7863 128, 3136 (2006). 10.1021/ja056721l
18. W. Chen, X. Pan, and X. Bao, J. Am. Chem. Soc. JACSAT 0002-7863 129, 7421 (2007). 10.1021/ja0713072 (Pubitemid 46980822)
19. X. Pan, Z. Fan, W. Chen, Y. Ding, H. Luo, and X. Bao, Nature Mater. NMAACR 1476-1122 6, 507 (2007). 10.1038/nmat1916 (Pubitemid 47158268)
20. X. Pan and X. Bao, Chem. Commun. CHCOFS 1359-7345 2008, 6271.
21. X. Blaś, L. Benedict, E. Shirley, and S. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 72, 1878 (1994). 10.1103/PhysRevLett.72.1878
22. E. Durgun, S. Dag, V. Bagci, O. Gulseren, T. Yildirim, and S. Ciraci, Phys. Rev. B PRBMDO 0163-1829 67, 201401 (2003). 10.1103/PhysRevB.67.201401
23. E. Durgun, S. Dag, S. Ciraci, and O. Gulseren, J. Phys. Chem. B JPCBFK 1089-5647 108, 575 (2004). 10.1021/jp0358578
24. G. Chen and Y. Kawazoe, Phys. Rev. B PRBMDO 0163-1829 73, 125410 (2006). 10.1103/PhysRevB.73.125410 (Pubitemid 43411801)
25. C. Yang, J. Zhao, and J. Lu, Phys. Rev. B PRBMDO 0163-1829 66, 041403 (2002). 10.1103/PhysRevB.66.041403
26. V. Ivanovskaya, C. Kohler, and G. Seifert, Phys. Rev. B PRBMDO 0163-1829 75, 075410 (2007). 10.1103/PhysRevB.75.075410
27. H. Zhuang, G. Zheng, and A. Soh, Comput. Mater. Sci. CMMSEM 0927-0256 43, 823 (2008). 10.1016/j.commatsci.2008.01.071
28. Y. Cho, C. Kim, H. Moon, Y. Choi, S. Park, C. Lee, and S. Han, Nano Lett. NALEFD 1530-6984 8, 81 (2008). 10.1021/nl0720051 (Pubitemid 351177779)
29. D. Chi, N. Cuong, N. Tuan, Y. Kim, H. Bao, T. Mitani, T. Ozaki, and H. Nagao, Chem. Phys. Lett. CHPLBC 0009-2614 432, 213 (2006). 10.1016/j.cplett. 2006.10.063 (Pubitemid 44767875)
30. D. Duca, F. Ferrante, and G. La Manna, J. Phys. Chem. C JPCCCK 1932-7447 111, 5402 (2007). 10.1021/jp067167k (Pubitemid 46723963)
31. S. Yuan, Y. Kong, F. Wen, and F. Li, Comput. Mater. Sci. CMMSEM 0927-0256 42, 83 (2008). 10.1016/j.commatsci.2007.06.010 (Pubitemid 351253760)
32. S. Ruzankin, V. Avdeev, N. Dobrynkin, G. Zhidomirov, and A. Noskov, J. Struct. Chem. JSTCAM 0022-4766 44, 341 (2003). 10.1023/B:JORY.0000009659.26326. cd
33. M. Menon, A. Andriotis, and G. Froudakis, Chem. Phys. Lett. CHPLBC 0009-2614 320, 425 (2000). 10.1016/S0009-2614(00)00224-4
34. Y. Sun, X. Yang, and J. Ni, Phys. Rev. B PRBMDO 0163-1829 76, 035407 (2007). 10.1103/PhysRevB.76.035407
35. Y. Yagi, T. Briere, M. Sluiter, V. Kumar, A. Farajian, and Y. Kawazoe, Phys. Rev. B PRBMDO 0163-1829 69, 075414 (2004). 10.1103/PhysRevB.69.075414
36. T. Vo, Y. Wu, R. Car, and M. Robert, J. Phys. Chem. C JPCCCK 1932-7447 112, 8400 (2008). 10.1021/jp0761968
37. M. Payne, M. Teter, D. Allan, T. Arias, and J. Joannopoulos, Rev. Mod. Phys. RMPHAT 0034-6861 64, 1045 (1992). 10.1103/RevModPhys.64.1045
38. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 41, 7892 (1990). 10.1103/PhysRevB.41.7892
39. Y. Wang and J. Perdew, Phys. Rev. B PRBMDO 0163-1829 43, 8911 (1991). 10.1103/PhysRevB.43.8911
40. S. Fagan, R. Mota, A. da Silva, and A. Fazzio, Phys. Rev. B PRBMDO 0163-1829 67, 205414 (2003). 10.1103/PhysRevB.67.205414
41. K. T. Chan, J. B. Neaton, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 77, 235430 (2008). 10.1103/PhysRevB.77.235430
42. R. T. Sanderson, J. Am. Chem. Soc. JACSAT 0002-7863 105, 2259 (1983). 10.1021/ja00346a026
43. S. Guo, X. Pan, H. Gao, Z. Yang, J. Zhao, and X. Bao, Chem.-Eur. J. CEUJED 0947-6539 16, 5379 (2010).