Adatom complexes and self-healing mechanisms on graphene and single-wall carbon nanotubes

Carbon

Volumn 47, Issue 3, 2009, Pages 901-908

  Tsetseris, L ^a,b   Pantelides, S T ^b,c  

^a ARISTOTLE UNIVERSITY OF THESSALONIKI   (Greece)

^b VANDERBILT UNIVERSITY   (United States)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADATOMS; CHEMICAL ACTIVATION; NANOCOMPOSITES; NANOTUBES; POINT DEFECTS; SINGLE-WALLED CARBON NANOTUBES (SWCN);

FUNCTIONALIZATION; GRAPHENE; HIGH TEMPERATURE (HT);

CARBON NANOTUBES;

EID: 58549097832     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2008.12.002     Document Type: Article

References (36)

1. Kaxiras E., and Pandey K.C. Energetics of defects and diffusion mechanisms in graphite. Phys Rev Lett 61 23 (1988) 2693-2696
2. Xu C.H., Fu C.L., and Pedraza D.F. Simulations of point-defect properties in graphite by a tight-binding force model. Phys Rev B 48 18 (1993) 13273-13279
3. 3 carbon and 7-membered rings in fullerene annealing and fragmentation. Nature 366 (1993) 665-667
4. Nordlund K., Keinonen J., and Mattila T. Formation of ion irradiation induced small-scale defects on graphite surfaces. Phys Rev Lett 77 4 (1996) 699-702
5. Hahn J.R., and Kang H. Vacancy and interstitial defects at graphite surfaces: scanning tunneling microscopic study of the structure, electronic property, and yield for ion-induced defect creation. Phys Rev B 60 8 (1999) 6007-6018
6. Orlikowski D., Buongiorno Nardelli M., Bernholc J., and Roland C. Ad-dimers on strained carbon nanotubes: a new route of quantum dot formation?. Phys Rev Lett 83 20 (1999) 4132-4135
7. Orlikowski D., Buongiorno Nardelli M., Bernholc J., and Roland C. Theoretical STM signatures and transport properties of native defecs in carbon nanotubes. Phys Rev B 61 20 (2000) 14194-14203
8. Xia Y., Ma Y., Xing Y., Mu Y., Tan C., and Mei L. Growth and defect formation of single wall carbon nanotubes. Phys Rev B 61 16 (2000) 11088-11092
9. 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
10. Ewels C.P., Heggie M.I., and Briddon P.R. Adatoms and nanoengineering of carbon. Chem Phys Lett 351 (2002) 178-182
11. Hashimoto A., Suenaga K., Gloter A., Urita K., and Ijima S. Direct evidence for atomic defects in graphene layers. Nature 430 (2004) 870-873
12. Lehtinen P.O., Foster A.S., Ayuela A., Krasheninnikov A., Nordlund K., and Nieminen R.M. Magnetic properties and diffusion of adatoms on a graphene sheet. Phys Rev Lett 91 18 (2003) 017202
13. Lehtinen P.O., Foster A.S., Ma Y., Krasheninnikov A.V., and Nieminen R.M. Irradiation-induced magnetism in graphite: a density functional study. Phys Rev Lett 93 18 (2004) 187202
14. Sternberg M., Curtiss L.A., Gruen D.M., Kedziora G., Horner D.A., Redfern P.C., et al. Phys Rev Lett 96 7 (2006) 075506
15. Habenicht B.F., Kamisaka H., Yamashita K., and Prezhdo O.V. Ab initio study of vibrational dephasing of electronic excitations in semiconducting carbon nanotubes. Nano Lett 7 11 (2007) 3260-3265
16. Telling R.H., and Heggie M.I. Radiation effects in graphite. Phil Mag 87 31 (2007) 4797-4846 [and references therein]
17. Latham C.D., Heggie M.I., Gámez J.A., Suárez-Martinez I., Ewels C.P., and Briddon P.R. The di-interstitial in graphite. J Phys Condens Matter 20 (2008) 395220
18. Ni B., Andrews R., Jacques D., Qian D., Wijesundara M.B.J., Choi Y., et al. A combined computational and experimental study of ion-beam modification of carbon nanotube bundles. J Phys Chem B 105 51 (2001) 12719-12725
19. Salonen E., Krasheninnikov A.V., and Nordlund K. Ion-irradiation-induced defects in bundles of carbon nanotubes. Nucl Instr Meth Phys B 193 (2002) 603-608
20. Krasheninnikov A.V., Nordlund K., and Keinonen J. Defect production in supported carbon nanotubes under ion irradiation. Phys Rev B 65 16 (2002) 165423
21. Tsetseris L., and Pantelides S.T. Encapsulation of floating carbon nanotubes in silicon dioxide. Phys Rev Lett 97 (2006) 266805
22. Fan Y., Burghard M., and Kern K. Chemical defect decoration of carbon nanotubes. Adv Mater 14 2 (2002) 130-133
23. Mehrez H., Taylor J., Guo H., Wang J., and Roland C. Carbon nanotube based magnetic tunnel junctions. Phys Rev Lett 84 12 (2000) 2682-2685
24. Xia Y., Zhao M., Ma Y., Ying M., Liu X., Liu P., et al. Tensile strength of single-walled carbon nanotubes with defects under hydrostatic pressure. Phys Rev B 65 15 (2002) 155415
25. Grujicic M., Cao G., and Singh R. The effect of topological defects and oxygen adsorption on the electronic transport properties of single-walled carbon-nanotubes. Appl Surf Sci 211 (2003) 166-183
26. Horner D.A., Redfern P.C., Sternberg M., Zapol P., and Curtiss L.A. Increased reactivity of single wall carbon nanotubes at carbon ad-dimer defect sites. Chem Phys Lett 450 (2007) 71-75
27. Perdew J.P., and Zunger A. Self-interaction correction of density-functional approximations for many-electron systems. Phys Rev B 23 10 (1981) 5048-5079
28. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41 11 (1990) 7892-7895
29. Kresse G., and Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54 16 (1996) 11169-11186
30. Mills G., Jónsson H., and Schenter G.K. Reversible work transition-state theory: application to dissociative adsorption of hydrogen. Surf Sci 324 2-3 (1995) 305-337
31. 2 interface. Phys Rev Lett 97 (2006) 116101
32. Tsetseris L., Kalfagiannis N., Logothetidis S., and Pantelides S.T. Role of N defects on thermally induced atomic-scale structural changes in transition-metal nitrides. Phys Rev Lett 99 (2007) 125503
33. Ma Y. Simulation of interstitial diffusion in graphite. Phys Rev B 76 7 (2007) 075419
34. 20: dramatics effect of gradient corrections in density functional theory. Chem Phys Lett 214 3,4 (1993) 357-361
35. Perdew J.P., and Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45 (1992) 13244-13249
36. Fan X., Buczko R., Puretzky A.A., Geohegan D.B., Howe J.Y., Pantelides S.T., et al. Nucleation of single-walled carbon nanotubes. Phys Rev Lett 90 (2003) 145501