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pii/S0022369717300525
76. Mathew K, Sundararaman R, Letchworth-Weaver K, Arias TA, Hennig RG (2014) J Chem
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W. Piskorz and F. Zasada
52. Huzinaga S (1984) Gaussian basis sets for molecular calculations. Elsevier, Amsterdam
53. Slater JC (1930) Phys Rev 36(1):57. https://doi.org/10.1103/PhysRev.36.57. https://link.aps.
org/doi/10.1103/PhysRev.36.57
54. te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJ, Snijders
JG, Ziegler T (2001) J Comput Chem 22(9):931. https://doi.org/10.1002/jcc.1056. http://doi.
wiley.com/10.1002/jcc.1056
55. Delley B (2000) J Chem Phys 113(18):7756. https://doi.org/10.1063/1.1316015. https://doi.
org/10.1063/1.1316015
56. Wannier GH (1937) Phys Rev 52(x):191. https://doi.org/10.1103/PhysRev.52.191. https://
link.aps.org/doi/10.1103/PhysRev.52.191
57. Mostofi AA, Yates JR, Pizzi G, Lee YS, Souza I, Vanderbilt D, Marzari N (2014) Comput Phys Commun 185(8):2309. https://doi.org/10.1016/j.cpc.2014.05.003. https://www.
sciencedirect.com/science/article/pii/S001046551400157X?via%3Dihub
58. Blöchl PE (1994) Phys Rev B 50(24):17953. https://doi.org/10.1103/PhysRevB.50.17953.
https://link.aps.org/doi/10.1103/PhysRevB.50.17953
59. Mortensen JJ, Hansen LB, Jacobsen KW (2005) Phys Rev B 71(3):035109. https://doi.org/
10.1103/PhysRevB.71.035109. https://link.aps.org/doi/10.1103/PhysRevB.71.035109
60. Murnaghan FD (1944) Proc Natl Acad Sci 30(9):244. https://doi.org/10.1073/pnas.30.9.244.
http://www.pnas.org/cgi/doi/10.1073/pnas.30.9.244
61. Bader RFW (1990) Atoms in molecules—a quantum theory. Oxford University Press, Oxford
62. Henkelman G, Arnaldsson A, Jónsson H (2006) Comput Mater Sci 36(3):354. https://doi.
org/10.1016/J.COMMATSCI.2005.04.010. https://www.sciencedirect.com/science/article/
pii/S0927025605001849
63. Manz TA, Limas NG (2016) RSC Adv 6(53):47771. https://doi.org/10.1039/C6RA04656H.
http://dx.doi.org/10.1039/C6RA04656H
64. Limas NG, Manz TA (2016) RSC Adv 6(51):45727. https://doi.org/10.1039/C6RA05507A.
http://dx.doi.org/10.1039/C6RA05507A
65. Manz TA (2017) RSC Adv 7(72):45552. https://doi.org/10.1039/C7RA07400J. http://xlink.
rsc.org/?DOI=C7RA07400J
66. Kerisit S, Rosso KM, Yang Z, Liu J (2010) J Phys Chem C 114(44):19096. https://doi.org/
10.1021/jp103809s. http://pubs.acs.org/doi/10.1021/jp103809s
67. Arsentev M, Hammouri M, Kovalko N, Kalinina M, Petrov A (2017) Comput Mater Sci
140:181. https://doi.org/10.1016/J.COMMATSCI.2017.08.045. https://www.sciencedirect.
com/science/article/pii/S0927025617304676
68. Tersoff J, Hamann DR (1985) Phys Rev B 31(2):805. https://doi.org/10.1103/PhysRevB.31.
805. https://link.aps.org/doi/10.1103/PhysRevB.31.805
69. Bardeen J (1961) Phys Rev Lett 6(2):57. https://doi.org/10.1103/PhysRevLett.6.57. https://
link.aps.org/doi/10.1103/PhysRevLett.6.57
70. Godlewski S, Tekiel A, Piskorz W, Zasada F, Prauzner-Bechcicki JS, Sojka Z, Szymonski M
(2012) ACS Nano 6(10):8536. https://doi.org/10.1021/nn303546m
71. Hofer WA, Foster AS, Shluger AL (2003) Rev Mod Phys 75(4):1287. https://doi.org/10.1103/
RevModPhys.75.1287. https://link.aps.org/doi/10.1103/RevModPhys.75.1287
72. Wulff G (1901) Zeitschrift für Krystallographie und Mineralogie 34(5/6):449
73. Reuter K, Scheffler M (2003) Phys Rev B Condens Matter Mater Phys 68(4):045407.
https://doi.org/10.1103/PhysRevB.68.045407. https://link.aps.org/doi/10.1103/PhysRevB.
68.045407
74. Geysermans P, Finocchi F, Goniakowski J, Hacquart R, Jupille J (2009) Phys Chem Chem
Phys 11(13):2228. https://doi.org/10.1039/b812376d. http://xlink.rsc.org/?DOI=b812376d
75. Zhang CH, Chen B, Jin Y, Sun DB (2017) J Phys Chem Solids 110:129.
https://doi.org/10.1016/j.jpcs.2017.06.006. https://www.sciencedirect.com/science/article/
pii/S0022369717300525
76. Mathew K, Sundararaman R, Letchworth-Weaver K, Arias TA, Hennig RG (2014) J Chem
Phys 140(8):84106. https://doi.org/10.1063/1.4865107. https://doi.org/10.1063/1.4865107