A first principles study of the optical properties of BxCy single wall nanotubes

Carbon

Volumn 45, Issue 7, 2007, Pages 1482-1491

  Jana, Debnarayan ^a   Chen, Li Chyong ^b   Chen, Chun Wei ^b   Chattopadhyay, Surojit ^c   Chen, Kuei Hsien ^c  

^a UNIVERSITY OF CALCUTTA   (India)

^b NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^c INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; COVALENT BONDS; DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC FIELD EFFECTS; OPTICAL PROPERTIES; PERMITTIVITY; POLARIZATION;

AB INITIO CALCULATIONS; ABSORPTION COEFFICIENT; PLASMA RESONANCE FREQUENCY;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 34249739524     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2007.03.024     Document Type: Article

References (41)

1. Saito R., Dresselhaus G., and Dresselhaus M.S. Physical properties of carbon nanotubes (1998), Imperial College Press, London p. 1-253
2. Reich S., Thomsen C., and Maulzsch J. Carbon nanotubes: basic concepts and physical properties (2004), Wiley-VCH, Weinheim p. 1-211
3. Hamada N., Sawada S.I., and Oshiyama A. New one-dimensional conductors: graphitic microtubules. Phys Rev Lett 68 (1992) 1579-1581
4. Yokomichi H., Matoba M., Fukuhara T., Sakima H., Sakai F., and Maezawa K. Are boron-doped carbon nanotubes metallic?. Phys Stat Solidi (b) 207 (1999) R1-R2
5. Kong J., Franklin N., Zhou C., Chapline M., Peng S., Cho K., et al. Nanotube molecular wires as chemical sensors. Science 287 (2000) 622-625
6. Peng S., and Cho K. Ab initio study of doped carbon nanotube sensors. Nano Lett 3 (2003) 513-517
7. Wang R., Zhang D., Zhang Y., and Liu C. Boron doped carbon nanotubes serving as a novel chemical sensor for formaldehyde. J Phys Chem B 110 (2006) 18267-18271
8. Stephane O., Ajayan P.M., Coliex C., Redlich Ph., Lambert J.M., Bernier P., et al. Doping graphitic and carbon nanotube structures with boron and nitrogen. Science 266 (1994) 1683-1685
9. z nanotubules. Phys Rev B 51 (1994) 11229-11232
10. z nanotubes by a substitution-reaction route. Chem Phys Lett 346 (2001) 368-372
11. Borowiak-Palen E., Pichler T., Fuentes G.G., Bendjemil B., Liu X., Graff A., et al. Efficient production of B-substituted single wall carbon nanotubes. Chem Phys Lett 378 (2003) 516-520
12. Borowiak-Palen E., Pichler T.B., Liu X., Graff A., Kalenczuk R.J., Knupfer M., et al. Synthesis and electronic properties of B-doped single wall carbon nanotubes. Carbon 42 (2004) 1123-1126
13. Yang X., Chen L., Shuai Z., Liu Y., and Zhu D. Charge transport behaviour in aligned carbon nanotubes: a quantum chemical investigation. Adv Funct Mater 14 3 (2004) 289-295
14. Picher T., Borowiak-Palen E., Fuentes G.G., Knupfer M., Graff A., Fink J., et al. Electronic structure and optical properties of boron doped single wall carbon nanotubes. AIP Conf Proc 685 1 (2003) 361-365
15. Latil S., Roche S., Mayou D., and Charlier J.-C. Mesoscopic transport in chemically doped carbon nanotubes. Phys Rev Lett 92 (2004) 256805-256809
16. Liu Yi., and Guo H. Current distribution in B- and N-doped carbon nanotubes. Phys Rev B 69 (2004) 115401-115407
17. Carroll L.D., Redlich P., Blasé X., Charlier J.-C., Curran S., Ajayan P.M., et al. Effects of nanodomain formation on the electronic structure of doped carbon nanotubes. Phys Rev Lett 81 (1998) 2332-2335
18. Czrew R., Terrones M., Charlier J.-C., Blasé X., Foley B., Kamalakaran R., et al. Identification of electron donor states in N-doped carbon nanotubes. Nano Lett 1 (2001) 457-460
19. 3. Phys Rev B 50 (1994) 18360-18366
20. 3 single-wall nanotubes upon boron substitution of carbon nanotubes. Phys Rev B 69 (2004) 245403-245409
21. Machon M., Reich S., Thomsen C., Sanchez-Portal D., and Ordejon P. Ab initio calculations of the optical properties of 4-Å-diameter single-walled nanotubes. Phys Rev B 66 (2002) 155410-155415
22. Yang X.P., Weng H.M., and Dong J. Optical properties of 4 Å single-walled carbon nanotubes inside zeolite channels studied from first principles calculations. Euro Phys J B 32 (2003) 345-350
23. Liu H.J., and Chan C.T. Properties of 4 Å carbon nanotubes from first-principles calculations. Phys Rev B 66 (2002) 115416-115420
24. Guo G.Y., Chen K.C., Wang D.-s., and Duan C.-g. Linear and nonlinear optical properties of carbon nanotubes from first-principles calculations. Phys Rev B 69 (2004) 205416-205426
25. Segall M.D., Lindan P.L.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., et al. First-principles simulations: ideas, illustration and the CASTEP code. J Phys Cond Matter 14 11 (2002) 2717-2744
26. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Iterative minimization techniques for ab-initio total energy calculations: molecular dynamics and conjugate gradients. Rev Mod Phys 64 (1992) 1045-1097
27. Milman V., Winkler B., White J.A., Pickard C.J., Payne M.C., Akhmatskaya E.V., et al. Electronic structure, properties, and phase stability of inorganic crystals: a pseudo potential plane-wave study. Int J Quant Chem 77 (2000) 895-910
28. Perdew J.P., Berke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 77 (1996) 3865-3868
29. Monkhorst H.J., and Pack J.D. Special points for Brillouin-zone integrations. Phys Rev B 13 (1992) 5188-5192
30. Liu K., Avouris Ph., Martel R., and Hsu W.K. Electrical transport in doped multiwalled carbon nanotubes. Phys Rev B 63 (2001) 161404-161408
31. Wei B., Spolenak R., Kohler-Redlich P., Rühle M., and Arzt E. Electrical transport in pure and boron-doped carbon nanotubes. Appl Phys Lett 74 (1999) 3149-3151
32. Landau L.D., and Lifshitz E.M. Electrodynamics of continuous media (1984), Pergamon Press, New York p. 58-59
33. y nano-composite system. Ind J Phys 81 (2007) 41-45
34. Benedict L.X., Louie S.G., and Cohen M.L. Static polarizablities of single-wall carbon nanotubes. Phys Rev B 52 (1995) 8541-8549
35. Picher T., Knupfer M., Golden M.S., Fink J., Rinzler A., and Smalley R.E. Localized and delocalized electronic states in single-wall carbon nanotubes. Phys Rev Lett 80 (1998) 4729-4732
36. Krupke R., Henrich F., von Löhneysen H., and Kappes M.M. Separation of metallic from semiconducting single-walled carbon nanotubes. Science 301 (2003) 344-347
37. Ouyang M., Huang J.L., Cheung C.L., and Lieber C.M. Energy gaps in metallic single-walled carbon nanotubes. Science 292 (2001) 702-705
38. y single wall nanotubes: a first principles approach, Asian J Phys, in press.
39. Gai Pratibha L., Stephane O., McGuire K., Rao Apparao M., Dresselhaus Mildred S., Dresselhaus G., et al. Structural systematics in boron-doped single wall carbon nanotubes. J Mater Chem 14 (2004) 669-675
40. Graff A., Gemming T., Borowiak-Palen E., Ritschel M., Picher T., Knupfer M., et al. Analytical TEM investigation of B doped carbon and BN nanotubes. Microsc Microannal 9 (2003) 178-179
41. Borowiak-Palen E., Picher T., Fuentes G.G., Graff A., Kalenczuk R.J., Knupfer M., et al. Production and characterization of MWBNNT and B-doped SWCNT. AIP Conf Proc 685 1 (2003) 374-377