π-stacking interaction between carbon nanotubes and organic molecules

Physical Review B - Condensed Matter and Materials Physics

Volumn 72, Issue 7, 2005, Pages

  Tournus, F ^a   Latil, S ^a,b   Heggie, M I ^b   Charlier, J C ^a  

^a UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

^b UNIVERSITY OF SUSSEX   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33644952250     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.72.075431     Document Type: Article

References (35)

1. M. S. Dresselhaus, G. Dresselhaus, and Ph. Avouris, Carbon Nanotubes: Synthesis, Structure, Properties and Applications (Springer-Verlag, Berlin, 2001).
2. A. Star, T. Han, J. C. Gabriel, K. Bradley, and G. Grÿner, Nano Lett. NALEFD 1530-6984 10.1021/nl0346833 3, 1421 (2003).
3. J. Zhao, J. P. Lu, J. Han, and C.-K. Yang, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1577381 82, 3746 (2003).
4. G. U. Sumanasekera, B. K. Pradhan, H. E. Romero, K. W. Adu, and P. C. Eklund, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.166801 89, 166801 (2002).
5. Y. Sun, S. R. Wilson, and D. I. Schuster, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0041730 123, 5348 (2001).
6. M. Simeoni, C. De Luca, S. Picozzi, S. Santucci, and B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1925272 122, 214710 (2005).
7. R. C. Haddon, Acc. Chem. Res. ACHRE4 0001-4842 10.1021/ar00150a005 21, 243 (1998).
8. Here we are referring to the well-defined π electron concept of Haddon (see Ref.). In that sense, the s-p mixing due to curvature is already taken into account in the construction of the monoelectronic π orbital. The often reported σ* - π* hybridization [see, for example, X. Blase L. X. Benedict, E. L. Shirley, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.1878 72, 1878 (1994)] is thus the mixing of the former σ* and π* states of a graphene sheet and not the one of Haddon's π electrons with σ electrons. What is quite confusing is that for a graphene sheet the π electrons are purely pz electrons, and simple tight-binding calculations, on graphite or graphene as well as on curved graphitic systems, only consider one pure p electron on each carbon atom (disregarding the s-p mixing in the π electron).
9. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964);
10. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
11. J.-C. Charlier, X. Gonze, and J.-P. Michenaud, Europhys. Lett. EULEEJ 0295-5075 28, 403 (1994);
12. J.-C. Charlier, X. Gonze, and J.-P. Michenaud, Carbon CRBNAH 0008-6223 10.1016/0008-6223(94)90192-9 32, 289 (1994).
13. L. A. Girifalco and M. Hodak, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.125404 65, 125404 (2002).
14. According to the very recent results of M. Hasegawa and K. Nishidate [Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.205431 70, 205431 (2005)], while the LDA is in good geometrical agreement with the experiment, it appears that, in contrast to the prevailing belief, even the LDA underestimates the interlayer binding energy of graphite.
15. However, as discussed in Ref. 47 of a previous paper [F. Tournus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1855884 122, 094315 (2005)], the LDA is a better choice than the GGA to study graphitic systems, and seems to be reliable as far as the geometry, the electronic structure, and energy differences are concerned (see also Ref.). Nevertheless, since the LDA is unable to describe the dispersion interaction between two separate systems, the good performance of this simple functional must rather be considered as a fortunate cancellation of errors in these sp2 -like systems.
16. X. Gonze, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02) 00325-7 25, 478 (2002);
17. http://www.abinit.org
18. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
19. P. R. Briddon and R. Jones, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(200001)217:1<131::AID-PSSB131>3.3.CO;2-D 217, 131 (2000).
20. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.R10441 53, R10441 (1996);
21. D. Sánchez-Portal, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3. 0.CO;2-V 65, 453 (1997);
22. http://www.uam.es/siesta
23. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.4199 26, 4199 (1982).
24. O. F. Sankey and D. J. Niklewski, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3979 40, 3979 (1989);
25. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. Garcia, and J. M. Soler, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521- 3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0 215, 809 (1999).
26. S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 19, 553 (1970).
27. A. J. Fisher and P. E. Blöchl, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.70.3263 70, 3263 (1993).
28. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
30. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1412004 115, 8748 (2001).
31. F. Tournus and J.-C. Charlier, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.165421 71, 165421 (2005).
32. As a matter of fact, they have quoted the value determined by P. A. Elkington and G. J. Curthoys [J. Phys. Chem. JPCHAX 0022-3654 73, 2321 (1969)] without converting the units from kcal mol-1 to kJ mol-1.
33. P. Giannozzi, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1751626 84, 3936 (2004).
34. B. Shan and K. Cho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.236602 94, 236602 (2005).
35. S. Latil, S. Roche, and J.-C. Charlier (unpublished).