ﬁlms: experiment and theory”, Chem. Phys. Lett.387(4-6), 356
(Apr. 2004), doi:10.1016/j.cplett.2004.02.038.
[12] Z. Zanolli and J.-C. Charlier, “Defective carbon nanotubes for
single-molecule sensing”, Phys. Rev. B 80(15), 155447 (Oct.
2009), doi:10.1103/PhysRevB.80.155447.
[13] J. M. Garc ´ıa-Lastra, K. S. Thygesen, M. Strange, and
´Angel Rubio, “Conductance of sidewall-functionalized
carbon nanotubes: Universal dependence on adsorption
sites”, Phys. Rev. Lett. 101(23), 236806 (Dec. 2008),
doi:10.1103/PhysRevLett.101.236806.
[14] S. B. Fagan, R. Mota, A. J. R. da Silva, and A. Fazzio, “ Ab
initio study of an iron atom interacting with single-wall car-
bon nanotubes”, Phys. Rev. B 67(20), 205414 (May 2003),
doi:10.1103/PhysRevB.67.205414.
[15] Y . Yagi, T. M. Briere, M. H. F. Sluiter, V . Kumar, A. A. Farajian,
and Y . Kawazoe, “Stable geometries and magnetic properties of
single-walled carbon nanotubes doped with 3d transition met-
als: A ﬁrst-principles study”, Phys. Rev. B 69(7), 075414 (Feb
2004), doi:10.1103/PhysRevB.69.075414.
[16] S. H. Yang, W. H. Shin, J. W. Lee, S. Y . Kim, S. I. Woo, and
J. K. Kang, “Interaction of a transition metal atom with intrinsic
defects in single-walled carbon nanotubes”, J. Phys. Chem. B
110(28), 13941 (Jun. 2006), doi:10.1021/jp061895q.
[17] K. T. Chan, J. B. Neaton, and M. L. Cohen, “First-principles
study of metal adatom adsorption on graphene”, Phys. Rev. B
77, 235430 (Jun. 2008), doi:10.1103/PhysRevB.77.235430.
[18] C. S. Yeung, L. V . Liu, and Y . A. Wang, “Adsorption
of small gas molecules onto Pt-doped single-walled carbon
nanotubes”, J. Phys. Chem. C 112(19), 7401 (Apr. 2008),
doi:10.1021/jp0753981.
[19] T. V o, Y .-D. Wu, R. Car, and M. Robert, “Structures, in-
teractions, and ferromagnetism of Fe-carbon nanotube sys-
tems”, J. Phys. Chem. C 112(22), 400 (May 2008),
doi:10.1021/jp0761968.
[20] J. A. F ¨urst, M. Brandbyge, A.-P. Jauho, and K. Stokbro, “ Ab
initio study of spin-dependent transport in carbon nanotubes
with iron and vanadium adatoms”, Phys. Rev. B78(19), 195405
(Nov. 2008), doi:10.1103/PhysRevB.78.195405.
[21] A. V . Krasheninnikov, P. O. Lehtinen, A. S. Foster,
P. Pyykk ¨o, and R. M. Nieminen, “Embedding transition-
metal atoms in graphene: Structure, bonding, and mag-
netism”, Phys. Rev. Lett. 102(12), 126807 (Mar. 2009),
doi:10.1103/PhysRevLett.102.126807.
[22] J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen,
“Real-space grid implementation of the projector augmented
wave method”, Phys. Rev. B 71(3), 035109 (Jan. 2005),
doi:10.1103/PhysRevB.71.035109.
[23] J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradi-
ent approximation made simple”, Phys. Rev. Lett.77(18), 3865
(Oct. 1996), doi:10.1103/PhysRevLett.77.3865.