5
[24] M. Strange, I. S. Kristensen, K. S. Thygesen, and K. W. Ja-
cobsen, “Benchmark density functional theory calculations for
nanoscale conductance”, J. Chem. Phys.128(11), 114714 (Mar.
2008), doi:10.1063/1.2839275.
[25] J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Or-
dej´on, and D. S´anchez-Portal, “The SIESTA method forab ini-
tio order-n materials simulation”, J. Phys.: Condens. Matter
14(11), 2745 (Mar. 2002), doi:10.1088/0953-8984/14/11/302.
[26] J. S. Grifﬁth, The Theory of Transition-Metal Ions (Cambridge
University Press, London, 1961).
[27] P. Atkins and J. de Paula, Physical Chemistry, 8th ed. (Oxford
University Press, London, 2006).
[28] D. Lide, Handbook of Chemistry and Physics, 87th ed. (CRC-
Press, 2006–2007).
[29] T. Markussen, R. Rurali, A.-P. Jauho, and M. Brandbyge, “Scal-
ing theory put into practice: First-principles modeling of trans-
port in doped silicon wires”, Phys. Rev. Lett. 99(7), 076803
(Aug. 2007), doi:10.1103/PhysRevLett.99.076803.
[30] M. Ushiro, K. Uno, T. Fujikawa, Y . Sato, K. Tohji, F. Watari,
W.-J. Chun, Y . Koike, and K. Asakura, “X-ray absorption ﬁne
structure (XAFS) analyses of Ni species trapped in graphene
sheet of carbon nanoﬁbers”, Phys. Rev. B73(14), 144103 (Apr.
2006), doi:10.1103/PhysRevB.73.144103.
[31] C. Gomez-Navarro, P. J. de Pablo, J. Gomez-Herrero, B. Biel,
F. J. Garcia-Vidal, A. Rubio, and F. Flores, “Tuning the con-
ductance of single-walled carbon nanotubes by ion irradiation
in the Anderson localization regime”, Nature Materials 4, 534
(Jun. 2005), doi:10.1038/nmat1414.