P. Raja and M. Sethuraman, Mater. Lett, vol.62, pp.113-116, 2008.

G. Gece, Corros. Sci, vol.53, pp.3873-3896, 2011.

D. Costa and P. Marcus, Molecular Modeling of Corrosion Processes: Scientific Development and Engineering Applications, 2015.

L. Garrigues, N. Pébère, and F. Dabosi, Electrochim. Acta, vol.41, pp.1209-1215, 1996.

C. Casenave, N. Pébère, and F. Dabosi, Mater. Sci. Forum, pp.599-610, 1995.

S. V. Lamaka, M. L. Zheludkevich, K. A. Yasakau, M. F. Montemor, and M. G. Ferreira, Electrochim. Acta, vol.52, pp.7231-7247, 2007.

L. Song-mei, Z. Hong-rui, and L. Jian-hua, Trans. Nonferrous Met. Soc. China, vol.17, pp.318-325, 2007.

A. S. Yaro and H. A. , Iraqi Journal of Chemical and Petroleum Engineering, vol.10, pp.19-25, 2009.

H. N. Soliman, Corros. Sci, vol.53, pp.2994-3006, 2011.

K. A. Yasakau, M. L. Zheludkevich, O. V. Karavai, and M. G. Ferreira, Prog. Org. Coat, vol.63, pp.352-361, 2008.

A. C. Balaskas, I. A. Kartsonakis, L. Tziveleka, and G. C. Kordas, Prog. Org. Coat, vol.74, pp.418-426, 2012.

Z. Tian, H. Shi, F. Liu, S. Xu, and E. Han, Prog. Org. Coat, vol.82, pp.81-90, 2015.

A. C. Balaskas, M. Curioni, and G. E. Thompson, Surf. Interface Anal, vol.47, pp.1029-1039, 2015.

S. Marcelin and N. Pébère, Corros. Sci, vol.101, pp.66-74, 2015.

J. Zhang, P. Chen, B. Yuan, W. Ji, Z. Cheng et al., Science, vol.342, pp.611-614, 2013.

Y. Wang, X. Han, Y. Wu, and H. Cheng, Phys. Rev. B: Condens. Matter Mater. Phys, p.144430, 2012.

S. Yanagisawa and Y. Morikawa, J. Phys.: Condens. Matter, vol.21, p.64247, 2009.

S. Yanagisawa and Y. Morikawa, Chem. Phys. Lett, vol.420, pp.523-528, 2006.

S. Yanagisawa, K. Lee, and Y. Morikawa, J. Chem. Phys, p.244704, 2008.

F. Chiter, C. Lacaze-dufaure, H. Tang, and N. Pébère, Phys. Chem. Chem. Phys, p.22243, 2015.

A. Kokalj, Faraday Discuss, p.415, 2015.

Y. Jiang and J. B. Adams, Surf. Sci, vol.529, pp.428-442, 2003.

A. Kokalj, S. Peljhan, M. Fin?gar, and I. Milo?ev, J. Am. Chem. Soc, vol.132, pp.16657-16668, 2010.

Y. Jiang, J. B. Adams, and D. Sun, J. Phys. Chem. B, vol.108, pp.12851-12857, 2004.

C. Gattinoni and A. Michaelides, Faraday Discuss, vol.180, pp.439-458, 2015.

S. Irrera, D. Costa, and P. Marcus, J. Mol. Struct. THEOCHEM, vol.903, pp.49-58, 2009.

M. M. Islam, B. Diawara, P. Marcus, and D. Costa, Catal. Today, vol.177, pp.39-49, 2011.

G. Kresse and J. Hafner, Phys. Rev. B: Condens. Matter Mater. Phys, vol.47, pp.558-561, 1993.

G. Kresse and J. Furthmuller, Phys. Rev. B: Condens. Matter Mater. Phys, vol.54, pp.11169-11186, 1996.

G. Kresse and J. Furthmuller, Comput. Mater. Sci, vol.6, pp.15-50, 1996.

P. E. Blochl, Phys. Rev. B: Condens. Matter Mater. Phys, vol.50, pp.17953-17979, 1994.

G. Kresse and D. Joubert, Phys. Rev. B: Condens. Matter Mater. Phys, vol.59, pp.1758-1775, 1999.

J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, p.3835, 1996.

J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, vol.78, p.1396, 1997.

M. Methfessel and A. T. Paxton, Phys. Rev. B: Condens. Matter Mater. Phys, p.3616, 1989.

H. J. Monkhorst and J. D. Pack, Phys. Rev. B: Condens. Matter Mater. Phys, p.5188, 1976.

S. Grimme, J. Comput. Chem, p.1787, 2006.

W. Tang, E. Sanville, and G. Henkelman, J. Phys.: Condens. Matter, vol.21, p.84204, 2009.

P. Roychowdhurl, B. N. Das, and B. S. Basak, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem, vol.34, pp.1047-1048, 1978.

E. Bardez, I. Devol, B. Larrey, and B. Valeur, J. Phys. Chem. B, vol.101, pp.7786-7793, 1997.

M. Amati, S. Belviso, P. Cristinziano, C. Minichino, F. Lelj et al., J. Phys. Chem. A, vol.111, pp.13403-13414, 2007.

E. M. Filip, I. V. Humelnicu, and C. I. Ghirvu, Acta Chem. Iasi, vol.17, pp.85-96, 2009.

N. Kova?evickova?evicánd and A. Kokalj, Mater. Chem. Phys, vol.137, pp.331-339, 2012.

G. Heimel, L. Romaner, E. Zojet, and J. Bredas, Acc. Chem. Res, vol.41, pp.721-729, 2008.

B. J. Topham, M. Kumar, and Z. G. Soos, Adv. Funct. Mater, 1931.