Bibliography

[1] ATK Manual “ATK version 11.8.1”, QuantumWise A/S (www.quantumwise.com).

[2] Phys. Rev. B 65, 165401 (2002) M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B, 65, 165401, 2002 (link).

[3] K. Stokbro et al., Phys. Rev. B 82, 075420 (2010) K. Stokbro, D.E. Petersen, S. Smidstrup, A. Blom, M. Ipsen, and K. Kaasbjerg, Phys. Rev. B, 82, 075420, 2010 (link).

[4] M. Elstner et al., Phys. Rev. B 58, 07260 (1998) M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haug, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, 07260, 1998

[5] C. Kohler J. Phys. Chem. A 111, 5622 (2007). C. Kohler, T. Frauenheim, B. Hourahine, G. Seifert, and M. Sternberg, J. Phys. Chem. A, 111, 5622, 2007

[6] Phys. Rev. B 23, 5048 (1981) J.P. Perdew, and A. Zunger, Phys. Rev. B, 23, 5048, 1981 (link).

[7] Chem. Phys. Lett. 73, 393, 1980 P. Pulay, Chem. Phys. Lett., 73, 393, 1980. (link)

[8] S. Datta S. Datta, “Electronic Transport in Mesoscopic Systems”, Cambridge University Press, (United Kingdom), 1997.

[9] Phys. Rev. B 61, 7965, 2000 J. Cerda, and F. Soria, Phys. Rev. B, 61, 7965, 2000 (link).

[10] J. Phys. F 15, 851, (1985) M. P. Lopez Sancho, J. M. Lopez Sancho, and J. Rubio, J. Phys. F., 15, 851, 1985 (link).

[11] Phys. Rev B. 77, 155301, (2008). H. H. Sørensen, P. C. Hansen, D. E. Petersen, S. Skelboe, and K. Stokbro, Phys. Rev. B, 77, 155301, 2008 (link).

[12] Phys. Rev B. 79, 205322, (2009). H. H. Sørensen, P. C. Hansen, D. E. Petersen, S. Skelboe, and K. Stokbro, Phys. Rev. B, 79, 205322, 2009. (link)

[13] Phys. Rev. B. 59, 11936 (1999) S. Sanvito, C. J. Lambert, J. H. Jefferson, and A. M. Bratkovsky, Phys. Rev. B, 59, 11936, 1999 (link).

[14] J. Chem. Phys. {\bf 20}, 837 (1952). M. Wolfsberg, and L. Helmholtz, J. Chem. Phys., 20, 837, 1952

[15] J. Chem. Phys. 68, , 5498 (1978) M. H. Whangbo, and R. Hoffmann, J. Chem. Phys., 68, 5498, 1978

[16] J. Am. Chem. Soc. 100, 3686 (1978). J. H. Ammeter, H. B. Burgi, J. C. Thibeault, and R. Hoffmann, J. Am. Chem. Soc., 100, 3686, 1978

[17] J. Phys.: Condens. Matter 14, 2745, 2002 J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter, 14, 2745, 2002.

[18] J. Phys.: Condens. Matter 14, 783, 2002 D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, J. Phys.: Condens. Matter, 14, 783, 2002.

[19] >Phys. Rev. 137, A1441 (1965) J.M. Mermin, Phys. Rev., 137, A1441, 1965.

[20] Molecular Physics 102, 919, (2004) A.P. Sutton, and T.N. Todorov, Molecular Physics, 102, 919, 2004.

[21] Nano Lett. 8, 3809 (2008) K. Kaasbjerg, and K. Flensberg, Nano Lett., 8, 3809, 2008.

[22] Phys. Rev. B 49, 16223 (1994) P. E. Blochl, O. Jepsen, and O. K. Andersen, Phys. Rev. B, 49, 16223, 1994.

[23] Cococcioni and Gironcoli PRB 71, 35105 (2005) M. Cococcioni, and S. de Gironcoli, Phys. Rev. B, 71, 35105, 2005.

[24] PRB 73, 045110 (2006) M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B, 73, 045110, 2006.

[25] R. Li et al. Chemical Physics 336 (2007) 127–135 R. Li, J. Zhang, S. Hoi, Z. Qian, Z. Shen, X. Zhao, and Z. Xue, Chemical Physics, 336, 127, 2007.

[26] T. Ozaki, K. Nishio, and H. Kino, PRB 81, 035116 (2010) T. Ozaki, K. Nishio, and H. Kino, Phys. Rev. B, 81, 035116, 2010.

[27] G. C. Solomon, C. Herrmann, V. Mujica, and M. A. Ratner, Nature Chemistry 2, 223 (2010) G. C. Solomon, C. Herrmann, V. Mujica, and M. A. Ratner, Nature Chemistry, 2, 223, 2010.

[28] Jacobsen, Stoltze and Nørskov, Surface Science 366, 394 (1996) K. W. Jacobsen, P. Stoltze, and J. K. Nørskov, Surface Science, 366, 394, 1996.

[29] Graeme Henkelman, Blas P. Uberuaga, and Hannes Jónsson J. Chem. Phys. 113, 9901 (2000) G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys., 113, 9901, 2000.

[30] N. Wiser, Phys. Rev 129, 62 (1963) N. Wiser, Phys. Rev, 129, 62, 1963.

[31] M. P. Desjarlais, Contrib. Plasma Phys. 45, 300 (2005) M. P. Desjarlais, Contrib. Plasma Phys., 45, 300, 2005.

[32] R. M. Martin, Electronic structure, Cambridge University Press, 2004. R. M. Martin, “Electronic Structure”, Cambridge University Press, (United Kingdom), 2004.

[33] D. J. Griffiths, Introduction to Electrodynamics, Prentice Hall, 1999 D. J. Griffiths, “Introduction to Electrodynamics”, Prentice Hall, 1999.

[34] W. A. Harrison, Solid State Theory, McGraw-Hill, 1970. W. A. Harrison, “Solid State Theory”, McGraw-Hill, 1970.

[35] Phys. Rev. Lett. 102, 226401 (2009) F. Tran, and P. Blaha, Phys. Rev. Lett., 102, 226401, 2009 (link).

[36] J. Chem. Phys. 124, 221101 (2006) A. D. Becke, and E. R. Johnson, J. Chem. Phys., 124, 221101, 2006 (link).

[37] Vogl et al, J. Phys. Chem. Solids 44, 365 (1983) P. Vogl, H. P. Hjalmarson, and J. D. Dow, J. Phys. Chem. Solids, 44, 365, 1983 (link).

[38] Jancu et. al., Phys. Rev. B 57, 6493 (1998) J.-M. Jancu, R. Scholz, F. Beltram, and F. Bassani, Phys. Rev. B, 57, 6493, 1998 (link).