Electronic and magnetic properties of deformed and defective single wall carbon nanotubes

Carbon

Volumn 47, Issue 14, 2009, Pages 3252-3262

  Shtogun, Yaroslav V ^a   Woods, Lilia M ^a  

^a UNIVERSITY OF SOUTH FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAP ENERGY; COMBINED EFFECT; DEFECT FORMATION; ELECTRONIC AND MAGNETIC PROPERTIES; MAGNETOMECHANICAL COUPLINGS; RADIAL DEFORMATION; SINGLE WALL CARBON NANOTUBES; SUBSTITUTIONAL NITROGEN;

DEFECTS; DEFORMATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; MAGNETISM; MECHANICAL PROPERTIES; SINGLE-WALLED CARBON NANOTUBES (SWCN);

CARBON NANOTUBES;

EID: 69649090717     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2009.07.042     Document Type: Article

References (62)

1. Saito R., Dresselhaus G., and Dresselhaus M.S. Physical properties of carbon nanotubes (1998), Imperial College Press, London
2. Rocha A.R., Padilha J.E., Fazzio A., and da Silva A.J.R. Transport properties of single vacancies in nanotubes. Phys Rev B 77 15 (2008) 153406-1-153406-4
3. Minot E.D., Yaish Y., Sazonova V., Park J., Brink M., and McEuen P.L. Tuning carbon nanotubes band gaps with strain. Phys Rev Lett 90 15 (2003) 156401-1-156401-4
4. Qian D., Wagner G.J., Liu W.K., Yu M., and Ruoff R.S. Mechanics of carbon nanotubes. Appl Mech Rev 55 6 (2002) 495-533
5. Liu B., Jiang H., Johnson H.T., and Huang Y. The influence of mechanical deformation on the electrical properties of single wall carbon nanotubes. J Mech Phys Solids 52 1 (2004) 1-26
6. Barboza A.P.M., Gomes A.P., Archanjo B.S., Araujo P.T., Jorio A., Ferlauto A.S., et al. Deformation induced semiconductor-metal transition in single wall carbon nanotubes probed by electric force microscopy. Phys Rev Lett 100 25 (2008) 256804-1-256804-4
7. Giusca C.E., Tison Y., and Silva S.R.P. Atomic and electronic structure in collapsed carbon nanotubes evidenced by scanning tunneling microscopy. Phys Rev B 76 3 (2007) 035429-1-035429-6
8. Tombler T.W., Zhou C., Alexseyev L., Kong J., Dai H., Liu L., et al. Reversible electromechanical characteristics of carbon nanotubes under local-probe manipulation. Nature 405 6788 (2000) 769-772
9. Tang J., Qui L., Sasaki T., Yudasaka M., Matsushita A., and Iijima S. Revealing properties of single-walled carbon nanotubes under high pressure. J Phys Condens Matter 14 44 (2002) 10575-10578
10. Yang X., Wu G., Zhou J., and Dong J. Single-walled carbon nanotube bundle under hydrostatic pressure studied by first-principles calculations. Phys Rev B 73 23 (2006) 235403-1-235403-6
11. Gadagkar V., Maiti P.K., Lansac Y., Jagota A., and Sood A.K. Collapse of double-walled carbon nanotube bundles under hydrostatic pressure. Phys Rev B 73 6 (2006) 085402-1-085402-6
12. Gulseren O., Yildirim T., Ciraci S., and Kilic C. Reversible band-gap engineering in carbon nanotubes by radial deformation. Phys Rev B 65 15 (2002) 155410-1-155410-7
13. Shan B., Lakatos G.W., Peng S., and Cho K. First-principles study of band-gap change in deformed nanotubes. Appl Phys Lett 87 17 (2005) 173109-1-173109-3
14. Park C., Kim Y., and Chang K.J. Band-gap modification by radial deformation in carbon nanotubes. Phys Rev B 60 15 (1999) 10656-10659
15. Blase X., Benedict L.X., Shirley E.L., and Louie S.G. Hybridization effects and metallicity in small radius carbon nanotubes. Phys Rev Lett 72 12 (1994) 1878-1881
16. Mehrez H., Svizhenko A., Anantram M.P., Elstner M., and Frauenheim T. Analysis of band-gap formation in squashed armchair carbon nanotubes. Phys Rev B 71 15 (2005) 155421-1-155421-7
17. Lu J., Wu J., Duan W., Liu F., Zhu B., and Gu B. Metal-to-semiconductor transition in squashed armchair carbon nanotubes. Phys Rev Lett 90 15 (2003) 156601-1-156601-4
18. Chico L., Crespi V.H., Benedict L.X., Louie S.G., and Cohen M.L. Pure carbon nanoscale devices: nanotube heterojunctions. Phys Rev Lett 76 6 (1996) 971-974
19. Yi J., and Bernholc J. Atomic structure and doping of microtubules. Phys Rev B 47 3 (1993) 1708-1711
20. Carroll D.L., Redlich Ph., Blase X., Charlier J., Curran S., Ajayan P.M., et al. Effects of nanodomain formation on the electronic structure of doped carbon nanotubes. Phys Rev Lett 81 11 (1998) 2332-2335
21. Ajayan P.M., Ravikumar V., and Charlier J. Surface reconstructions and dimensional changes in single-walled carbon nanotubes. Phys Rev Lett 81 7 (1998) 1437-1440
22. Thrower PA. The study of defects in graphite by transmission electron microscopy. In: Walker PL. Jr., editor. Chemistry and Physics of Carbon, vol. 5, New York; 1969. p. 217-320.
23. Hashimoto A., Suenaga K., Gloter A., Urita K., and Iijima S. Direct evidence for atomic defects in graphene layers. Nature 430 7002 (2004) 870-873
24. Suenaga K, Wakabayashi H, Koshino M, Sato Y, Urita K, Iijima S. Imaging active topological defects in carbon nanotubes. Nat Nanotech 2007;2(6):358-360.
25. Pan B.C., Yang W.S., and Yang J. Formation energies of topological defects in carbon nanotubes. Phys Rev B 62 19 (2000) 12652-12655
26. Zhou L.G., and Shi S. Formation energy of Stone-Wales defects in carbon nanotubes. Appl Phys Lett 83 6 (2003) 1222-1224
27. Ertekin E., Chrzan D.C., and Daw M.S. Topological description of the Stone-Wales defect formation energy in carbon nanotubes and graphene. Phys Rev B 79 15 (2009) 155421-1-155421-17
28. Crespi V.H., Cohen M.L., and Rubio A. In situ band gap engineering of carbon nanotubes. Phys Rev Lett 79 11 (1997) 2093-2096
29. Bettinger H.F. The reactivity of defects and sidewalls of single-walled carbon nanotubes: the Stone-Wales defects. J Phys Chem B 109 15 (2005) 6922-6924
30. Wang C., Zhou G., Liu H., Wu J., Qiu Y., Gu B., et al. Chemical functionalization of carbon nanotubes by carboxyl groups on Stone-Wales defects: a density functional theory study. J Phys Chem B 110 21 (2006) 10266-10271
31. Lee R.S., Kim H.J., Fischer J.E., Thess A., and Smalley R.E. Conductivity enhancement in single-walled carbon nanotubes bundles doped with K and Br. Nature 388 6639 (1997) 255-257
32. Rao A.M., Eklund P.C., Bandow S., Thess A., and Smalley R.E. Evidence for charge transfer in doped carbon nanotubes bundles from Raman scattering. Nature 388 6639 (1997) 257-259
33. Voggu R., Pal R., Pati S.K., and Rao C.N.R. Semiconductor to metal transition in SWNTs caused by interaction with gold and platinum nanoparticles. J Phys Condens Metter 20 (2008) 215211-1-215211-5
34. Raidongia K., Jagadeesan D., Upadhyay-Kahaly M., Waghmare U.V., Pati S.K., Eswaramoorthy M., et al. Synthesis, structure and properties of homogeneous BC4N nanotubes. J Mater Chem 18 (2008) 83-90
35. Gai P.L., Stephan O., McGuire K., Rao A.M., Dresselhaus M.S., Dresselhaus G., et al. Structural systematic in boron-doped single wall carbon nanotubes. J Mater Chem 14 4 (2004) 669-675
36. Droppa R., Hammer P., Caryalho A.C.M., Santos M.C., and Alvarez F. Incorporation of nitrogen in carbon nanotubes. J Non-Cryst Solids 299-302 (2002) 874-879
37. Golberg D., Bando Y., Han W., Kurashima K., and Sato T. Single-walled B-doped carbon and BN nanotubes synthesized from single-walled carbon nanotubes through a substitutional reaction. Chem Phys Lett 308 3-4 (1999) 337-342
38. Czerw R., Terrones M., Charlier J.C., Blase X., Foley B., Kamalakaran K., et al. Identification of electron donor states in N-doped carbon nanotubes. NanoLett 1 9 (2001) 457-460
39. Kaun C.C., Larade B., Mehrez H., Taylor J., and Guo H. Current-voltage characteristics of carbon nanotubes with substitutional nitrogen. Phys Rev B 65 20 (2002) 205416-1-205416-5
40. Zhao J., Park H., Han J., and Lu J.P. Electronic properties of carbon nanotubes with covalent sidewall functionalization. J Phys Chem B 108 14 (2004) 4227-4230
41. Krasheninnikov A.V., Banhart F., Li J.X., Foster A.S., and Nieminen R.M. Stability of carbon nanotubes under electron irradiation: role of tube diameter and chirality. Phys Rev B 72 12 (2005) 125428-1-125428-6
42. Krasheninnikov A.V., Nordlund K., Sirvio M., Salonen E., and Keinonen J. Formation of ion-irradiation-induced atomic-scale defects on walls of carbon nanotubes. Phys Rev B 63 24 (2001) 245405-1-245405-6
43. Rossato J., Baierle R.J., Fazzio A., and Mota R. Vacancy formation process in carbon nanotubes: first-principles approach. NanoLett 5 1 (2005) 197-200
44. Kim G., Jeong B.M., and Ihm J. Deep levels in the band gap of the carbon nanotube with vacancy-related defects. Appl Phys Lett 88 19 (2006) 193107-1-193107-3
45. Neophytou N., Ahmed A., and Klimeck G. Influence of vacancies on metallic nanotube transport properties. Appl Phys Lett 90 18 (2007) 182119-1-182119-3
46. Tien L., Tsai C., Li F., and Lee M. Band-gap modification of defective carbon nanotubes under a transverse electric field. Phys Rev B 72 24 (2005) 245417-1-245417-6
47. Fagan S.B., da Silva L.B., and Mota R. Ab initio study of radial deformation plus vacancy on carbon nanotubes: energetics and electronics properties. NanoLett 3 3 (2003) 289-291
48. Shtogun Y., and Woods L. Electronic structure modulations of radially deformed single wall carbon nanotubes under transverse external electric field. J Phys Chem C 113 12 (2009) 4792-4796
49. Fagan S.B., Mota R., da Silva A.J.R., and Fazzio A. Substitutional Si doping in deformed carbon nanotubes. NanoLett 4 5 (2004) 975-977
50. Kresse G., and Furthmuller J. Efficient interactive schemes for ab initio total-energy calculations using a plane-eave basis set. Phys Rev B 54 16 (1996) 11169-11186
51. Kresse G., and Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59 3 (1999) 1758-1775
52. Wang C., and Wang C.Y. Geometry and electronics properties of single vacancies in achiral carbon nanotubes. Eur Phys J B 54 2 (2006) 243-254
53. Berber S., and Oshiyama A. Reconstruction of mono-vacancies in carbon nanotubes: atomic relaxation vs. spin polarization. Physica B 376-377 (2006) 272-275
54. Popescu A., Woods L.M., and Bondarev I.V. Simple model of van der Waals interactions between two radially deformed single-wall carbon nanotubes. Phys Rev B 77 11 (2008) 115443-1-115443-10
55. Wu J., and Hagelberg F. Magnetism in finite-sized single-walled carbon nanotubes of the zigzag type. Phys Rev B 79 11 (2009) 115436-1-115436-9
56. Lim S.H., Li R., Ji W., and Lin J. Effects of nitrogenation on single-walled carbon nanotubes within density functional theory. Phys Rev B 76 19 (2007) 195406-1-195406-16
57. Orellana W., and Fuentealba P. Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes. Surf Sci 600 18 (2006) 4305-4309
58. Nevidomskyy A.H., Csanyi G., and Payne M.C. Chemically active substitutional nitrogen impurity in carbon nanotubes. Phys Rev Lett 91 10 (2003) 105502-1-105502-4
59. Ma Y., Lehtinen P.O., Foster A.S., and Nieminen R.M. Magnetic properties of vacancies in graphene and single-walled carbon nanotubes. New J Phys 6 (2004) 68-1-68-15
60. Zheng G.P., and Zhuang H.L. Magneto-mechanical coupling behavior of defective single-walled carbon nanotubes. Nanotechnology 19 (2008) 325701-1-325701-9
61. Fujita M., Wakabayashi K., Nakada K., and Kusakabe K. Peculiar localized state at zig-zag graphite edge. J Phys Soc Jpn 65 7 (1996) 1920-1923
62. Nakada K., Fujita M., Dresselhaus G., and Dresselhaus M.S. Edge states in graphene ribbons: nanometer size effects and edge shape dependence. Phys Rev B 54 24 (1996) 17954-17961