Pearson, 1963, J. Am. Chem. Soc., 85, 3533, 10.1021/ja00905a001
Parr, 1983, J. Am. Chem. Soc., 105, 7512, 10.1021/ja00364a005
Chattaraj, 1991, J. Am. Chem. Soc., 113, 1855, 10.1021/ja00005a073
Ayers, 2005, J. Chem. Phys., 122, 141102, 10.1063/1.1897374
Ayers, 2006, J. Chem. Phys., 124
Chattaraj, 2007, Phys. Chem. Chem. Phys., 9, 3853, 10.1039/b705742c
Ayers, 2007, Faraday Discuss, 135, 161, 10.1039/B606877D
Parr, 1999, J. Am. Chem. Soc., 121, 1922, 10.1021/ja983494x
Geerlings, 2003, Chem. Rev., 103, 1793, 10.1021/cr990029p
Chattaraj, 2006, Chem. Rev., 106, 2065, 10.1021/cr040109f
Crawford, 2006, J. Phys. Chem. B, 110, 4157, 10.1021/jp054979s
Cohen, 1995, J. Chem. Phys., 103, 3543, 10.1063/1.470238
Cardenas, 2011, J. Chem. Phys., 134, 174103, 10.1063/1.3585610
Piquini, 1994, Surf. Sci., 313, 41, 10.1016/0039-6028(94)91155-X
Brommer, 1994, Surf. Sci., 314, 57, 10.1016/0039-6028(94)90212-7
Cohen, 1994, Phys. Rev. Lett., 72, 3222, 10.1103/PhysRevLett.72.3222
Nalewajski, 1997, Int. J. Quantum Chem., 61, 181, 10.1002/(SICI)1097-461X(1997)61:2<181::AID-QUA1>3.0.CO;2-S
Calatayud, 2008, Chem. Phys. Lett., 456, 59, 10.1016/j.cplett.2008.03.007
Tielens, 2009, J. Comput. Chem., 30, 1946, 10.1002/jcc.21192
Crawford, 2006, J. Phys. Chem. B, 110, 24929, 10.1021/jp063472u
N. Kovačević, A. Kokalj, J. Phys. Chem. C, doi:10.1021/jp207076w.
Kokalj, 2011, ChemPhysChem, 12, 3547, 10.1002/cphc.201100537
Sastri, 1997, Corrosion, 53, 617, 10.5006/1.3290294
Martinez, 2003, Mater. Chem. Phys., 77, 97, 10.1016/S0254-0584(01)00569-7
Rodriguez-Valdez, 2006, Corros. Sci., 48, 4053, 10.1016/j.corsci.2006.05.036
Wang, 2007, J. Mol. Model., 13, 147, 10.1007/s00894-006-0135-x
Ju, 2008, Corros. Sci., 50, 865, 10.1016/j.corsci.2007.10.009
Khaled, 2008, Appl. Surf. Sci., 255, 1811, 10.1016/j.apsusc.2008.06.030
Ahamad, 2010, Corros. Sci., 52, 3033, 10.1016/j.corsci.2010.05.022
Obot, 2010, Corros. Sci., 52, 198, 10.1016/j.corsci.2009.09.002
Al-Mobarak, 2010, Arabian J. Chem., 3, 233, 10.1016/j.arabjc.2010.06.007
Issa, 2008, Appl. Surf. Sci., 255, 2433, 10.1016/j.apsusc.2008.07.155
El Issami, 2007, Pigm. Resin. Technol., 36, 161, 10.1108/03699420710749027
Finšgar, 2008, Electrochim. Acta, 53, 8287, 10.1016/j.electacta.2008.06.061
Kokalj, 2010, Electrochim. Acta, 56, 745, 10.1016/j.electacta.2010.09.065
Kovačević, 2011, Corros. Sci., 53, 909, 10.1016/j.corsci.2010.11.016
Lesar, 2009, Chem. Phys. Lett., 483, 198, 10.1016/j.cplett.2009.10.082
Kokalj, 2011, Chem. Phys. Lett., 507, 181, 10.1016/j.cplett.2011.03.045
Trasatti, 1971, J. Electroanal. Chem., 33, 351, 10.1016/S0022-0728(71)80123-7
Lang, 1971, Phys. Rev. B, 3, 1215, 10.1103/PhysRevB.3.1215
Trasatti, 1972, J. Chem. Soc. Farad. T. I, 68, 229, 10.1039/f19726800229
Lee, 1991, J. Adhes. Sci. Technol., 5, 71, 10.1163/156856191X00837
Bessolov, 1995, J. Vac. Sci. Technol. B, 13, 1018, 10.1116/1.587896
Sanderson, 1951, Science, 114, 670, 10.1126/science.114.2973.670
Perdew, 1982, Phys. Rev. Lett., 49, 1691, 10.1103/PhysRevLett.49.1691
Yang, 2000, Phys. Rev. Lett., 84, 5172, 10.1103/PhysRevLett.84.5172
Cohen, 2007, J. Phys. Chem. A, 111, 2229, 10.1021/jp066449h
Ayers, 2008, J. Math. Chem., 43, 285, 10.1007/s10910-006-9195-5
Parr, 1978, J. Chem. Phys., 68, 3801, 10.1063/1.436185
Iczkowski, 1961, J. Am. Chem. Soc., 83, 3547, 10.1021/ja01478a001
Khaled, 2008, J. Appl. Electrochem., 38, 1609, 10.1007/s10800-008-9604-5
Martinez, 2007, J. Electrochem. Soc., 154, C671, 10.1149/1.2777882
Crispin, 2002, J. Am. Chem. Soc., 124, 8131, 10.1021/ja025673r
Obot, 2010, Corros. Sci., 52, 657, 10.1016/j.corsci.2009.10.017
Kleinman, 1981, Phys. Rev. B, 24, 7412, 10.1103/PhysRevB.24.7412
Skriver, 1992, Phys. Rev. B, 46, 7157, 10.1103/PhysRevB.46.7157
Michaelson, 1977, J. Appl. Phys., 48, 4729, 10.1063/1.323539
Perdew, 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865
Yang, 1985, Proc. Natl. Acad. Sc. USA, 82, 6723, 10.1073/pnas.82.20.6723
Kümmel, 2008, Rev. Mod. Phys., 80, 3, 10.1103/RevModPhys.80.3
Whitten, 1996, Surf. Sci. Rep., 24, 55, 10.1016/0167-5729(96)80004-5
Gazquez, 1997, J. Phys. Chem. A, 101, 9464, 10.1021/jp971933t
Cohen, 1994, J. Chem. Phys., 101, 8988, 10.1063/1.468026
Pearson, 1984, Inorg. Chem., 23, 4675, 10.1021/ic00194a051
Pearson, 1990, Coordin. Chem. Rev., 100, 403, 10.1016/0010-8545(90)85016-L
Pearson, 1995, Inorg. Chim. Acta., 240, 93, 10.1016/0020-1693(95)04648-8
Kokalj, 2010, Langmuir, 26, 14582, 10.1021/la1019789
Kokalj, 2010, J. Am. Chem. Soc., 132, 16657, 10.1021/ja107704y
Nalewajski, 1984, J. Am. Chem. Soc., 106, 944, 10.1021/ja00316a020
Mendez, 1994, J. Am. Chem. Soc., 116, 9298, 10.1021/ja00099a055
Gazquez, 1994, J. Phys. Chem., 98, 4591, 10.1021/j100068a018
Gazquez, 1997, J. Phys. Chem. A, 101, 4657, 10.1021/jp970643+
Vanderbilt, 1990, Phys. Rev. B, 41, 7892, 10.1103/PhysRevB.41.7892
Pseudopotentials were taken from the Quantum-Espresso Pseudo-potential download page: http://www.quantum-espresso.org/pseudo.php, 2010. Files: H.pbe-rrkjus.UPF, C.pbe-rrkjus.UPF, N.pbe-rrkjus.UPF, Cl.pbe-n-van.UPF, Na.pbe-n-mt_bw.UPF, Mg.pbe-n-rrkj.UPF, Al.pbe-rrkj.UPF, K.pbe-n-mt.UPF, Ca.pbe-nsp-van.UPF, Ti.pbe-sp-van_ak.UPF, Cr.pbe-sp-van.UPF, Fe.pbe-sp-van.UPF, Ni.pbe-nd-rrkjus.UPF, Cu.pbe-d-rrkjus.UPF, and Zn.pbe-van.UPF.
Giannozzi, 2009, J. Phys.: Condens. Matter., 21, 395502, 10.1088/0953-8984/21/39/395502
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09 Revision A.1, 2009. Gaussian Inc. Walli.
Bengtsson, 1999, Phys. Rev. B, 59, 12301, 10.1103/PhysRevB.59.12301
Baldereschi, 1988, Phys. Rev. Lett., 61, 734, 10.1103/PhysRevLett.61.734
Fall, 1999, J. Phys. Condens. Matter., 11, 2689, 10.1088/0953-8984/11/13/006
Tang, 2009, J. Phys: Condens. Matter., 21, 084204, 10.1088/0953-8984/21/8/084204
A. Arnaldsson, W. Tang, G. Henkelman, et al., Computer program for bader charge analysis, 2011. <http://www.theory.cm.utexas.edu/bader/>.
Blöchl, 1994, Phys. Rev. B, 50, 17953, 10.1103/PhysRevB.50.17953