C. Nuckolls, Chemical principles of single-molecule electronics, Nature Reviews Materials, vol.1, issue.3, p.16002, 2016.

S. Lumetti, A. Candini, C. Godfrin, F. Balestro, W. Wernsdorfer et al., Single-molecule devices with graphene electrodes, Dalton Transactions, vol.8, issue.42, pp.4516570-16574, 2016.
DOI : 10.1021/nl801869b

N. Renaud, Calculateurs Quantiques Hamiltoniens -Vers une analyse symbolique des circuits quantiques, 2009.

J. S. Manser, J. A. Christians, and P. V. Kamat, Intriguing Optoelectronic Properties of Metal Halide Perovskites, Chemical Reviews, vol.116, issue.21, pp.12956-13008, 2016.
DOI : 10.1021/acs.chemrev.6b00136

B. Saparov and D. B. Mitzi, Organic???Inorganic Perovskites: Structural Versatility for Functional Materials Design, Chemical Reviews, vol.116, issue.7, pp.4558-4596, 2016.
DOI : 10.1021/acs.chemrev.5b00715

J. Seo, J. Hong-noh, and S. I. Seok, Rational Strategies for Efficient Perovskite Solar Cells, Accounts of Chemical Research, vol.49, issue.3, pp.562-572, 2016.
DOI : 10.1021/acs.accounts.5b00444

M. M. Lee, T. Teuscher, T. N. Miyasaka, H. J. Murakami, and . Snaith, Ecient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites, Science, issue.6107, pp.338643-647, 2012.

J. W. Orton and C. T. Foxon, Group III nitride semiconductors for short wavelength light-emitting devices, Reports on Progress in Physics, vol.61, issue.1, 1998.
DOI : 10.1088/0034-4885/61/1/001

V. M. Bermudez, The fundamental surface science of wurtzite gallium nitride, Surface Science Reports, vol.72, issue.4, pp.147-315, 2017.
DOI : 10.1016/j.surfrep.2017.05.001

I. Akasaki, Nobel Lecture : Fascinated journeys into blue light*. Reviews of Modern Physics, pp.1119-1131, 2015.

H. Amano, -type GaN by Mg doping followed by low-energy electron beam irradiation, Reviews of Modern Physics, vol.63, issue.4, p.1133, 2015.
DOI : 10.1063/1.106086

S. Nakamura, Nobel Lecture: Background story of the invention of efficient blue InGaN light emitting diodes, Reviews of Modern Physics, vol.24, issue.4, p.1139, 2015.
DOI : 10.1063/1.106086

S. J. Pearton, F. Ren, A. P. Zhang, and K. P. Lee, Fabrication and performance of GaN electronic devices, Materials Science and Engineering: R: Reports, vol.30, issue.3-6, pp.55-212, 2000.
DOI : 10.1016/S0927-796X(00)00028-0

F. Roccaforte, A. Frazzetto, G. Greco, F. Giannazzo, P. Fiorenza et al., Critical issues for interfaces to p-type SiC and GaN in power devices, Applied Surface Science, vol.258, issue.21, pp.2588324-8333, 2012.
DOI : 10.1016/j.apsusc.2012.03.165

T. Leoni, O. Guillermet, H. Walch, V. Langlais, A. Scheuermann et al., Controlling the Charge State of a Single Redox Molecular Switch, Physical Review Letters, vol.106, issue.21, p.216103, 2011.
DOI : 10.1063/1.2432410
URL : https://hal.archives-ouvertes.fr/hal-01738047

G. Binnig, C. F. Quate, and C. Gerber, Atomic Force Microscope, Physical Review Letters, vol.39, issue.9, pp.930-933, 1986.
DOI : 10.1016/0021-9797(72)90039-2

T. R. Albrecht, P. Grütter, D. Horne, and D. Rugar, cantilevers for enhanced force microscope sensitivity, Journal of Applied Physics, vol.6, issue.2, pp.668-673, 1991.
DOI : 10.1063/1.104030

J. Yang, D. Sordes, M. Kolmer, D. Martrou, and C. Joachim, Imaging, single atom contact and single atom manipulations at low temperature using the new ScientaOmicron LT-UHV-4 STM. Eur. Phys, J. Appl. Phys, vol.73, p.10702, 2016.
URL : https://hal.archives-ouvertes.fr/hal-01712752

C. Joachim, D. Martrou, M. Rezeq, C. Troadec, D. Jie et al., Multiple atomic scale solid surface interconnects for atom circuits and molecule logic gates, Journal of Physics: Condensed Matter, vol.22, issue.8, p.84025, 2010.
DOI : 10.1088/0953-8984/22/8/084025

W. A. Harrison, Electronic structure and the properties of solids : the physics of the chemical bond, 1989.

C. Yeh, Z. W. Lu, S. Froyen, and A. Zunger, Zinc-blende???wurtzite polytypism in semiconductors, Physical Review B, vol.36, issue.16, pp.10086-10097, 1992.
DOI : 10.1103/PhysRevB.36.1032

L. Pauling, The Nature of the Chemical Bond : An Introduction to Modern Structural Chemistry. The George Fisher Baker Non-Resident Lectureship in Chemistry at Cornell University, 1960.

J. C. Phillips, Ionicity of the Chemical Bond in Crystals, Reviews of Modern Physics, vol.86, issue.3, pp.317-356, 1970.
DOI : 10.1088/0370-1328/86/2/311

A. García and M. L. Cohen, First-principles ionicity scales. I. Charge asymmetry in the solid state, Physical Review B, vol.47, issue.8, pp.4215-4220, 1993.
DOI : 10.1103/PhysRevB.47.4221

P. W. Tasker, The stability of ionic crystal surfaces, Journal of Physics C: Solid State Physics, vol.12, issue.22, p.4977, 1979.
DOI : 10.1088/0022-3719/12/22/036

R. W. Nosker, P. Mark, and J. D. Levine, Polar surfaces of wurtzite and zincblende lattices, Surface Science, vol.19, issue.2, pp.291-317, 1970.
DOI : 10.1016/0039-6028(70)90040-3

J. Goniakowski, F. Finocchi, and C. Noguera, Polarity of oxide surfaces and nanostructures, Reports on Progress in Physics, vol.71, issue.1, p.16501, 2008.
DOI : 10.1088/0034-4885/71/1/016501
URL : https://hal.archives-ouvertes.fr/hal-00425166

W. A. Harrison, Surface reconstruction on semiconductors, Surface Science, vol.55, issue.1, pp.1-19, 1976.
DOI : 10.1016/0039-6028(76)90372-1

W. A. Harrison, E. A. Kraut, J. R. Waldrop, and R. W. Grant, Polar heterojunction interfaces, Physical Review B, vol.10, issue.8, pp.4402-4410, 1978.
DOI : 10.1103/PhysRevB.10.767

W. A. Harrison, Theory of polar semiconductor surfaces, Journal of Vacuum Science and Technology, vol.16, issue.5, pp.1492-1496, 1979.
DOI : 10.1116/1.570229

C. Noguera, Polar oxide surfaces, Journal of Physics: Condensed Matter, vol.12, issue.31, p.367, 2000.
DOI : 10.1088/0953-8984/12/31/201
URL : https://hal.archives-ouvertes.fr/hal-01243115

C. Noguera, A. Pojani, P. Casek, and F. Finocchi, Electron redistribution in lowdimensional oxide structures, Surf. Sci, pp.507-510245, 2002.
URL : https://hal.archives-ouvertes.fr/hal-00004508

N. G. Hörmann and A. Groß, Surfaces, ChemPhysChem, vol.36, issue.10, pp.2058-2069, 2014.
DOI : 10.1016/j.commatsci.2005.04.010

W. Mönch, Semiconductor Surfaces and Interfaces, Series in Surface Sciences, 2001.

S. Krukowski, P. Kempisty, P. Strak, and K. Sakowski, Fermi level pinning and the charge transfer contribution to the energy of adsorption at semiconducting surfaces, Journal of Applied Physics, vol.115, issue.4
DOI : 10.1088/0953-8984/24/38/385801

S. Krukowski, P. Kempisty, and P. Strak, simulations, Journal of Applied Physics, vol.114, issue.6, p.043529063507, 2013.
DOI : 10.1016/0038-1098(79)90754-3

M. Kiguchi, S. Entani, K. Saiki, T. Goto, and A. Koma, Atomic and electronic structure of an unreconstructed polar MgO(111) thin film on Ag(111), Physical Review B, vol.90, issue.170
DOI : 10.1103/PhysRevLett.90.196803

D. Cappus, M. Haßel, E. Neuhaus, M. Heber, F. Rohr et al., Polar surfaces of oxides: reactivity and reconstruction, Surface Science, vol.337, issue.3, pp.268-277, 1995.
DOI : 10.1016/0039-6028(95)00624-9

M. Xue and Q. Guo, Layer-by-layer growth of polar MgO(111) ultrathin films, The Journal of Chemical Physics, vol.127, issue.5, p.54705, 2007.
DOI : 10.1016/S0039-6028(99)00446-X

C. Noguera and J. Goniakowski, Polarity in oxide ultrathin films, Journal of Physics: Condensed Matter, vol.20, issue.26, p.264003, 2008.
DOI : 10.1088/0953-8984/20/26/264003
URL : https://hal.archives-ouvertes.fr/hal-00425184

C. Noguera and J. Goniakowski, Polarity in Oxide Nano-objects, Chemical Reviews, vol.113, issue.6, pp.4073-4105, 2013.
DOI : 10.1021/cr3003032
URL : https://hal.archives-ouvertes.fr/hal-01243110

P. Strak, K. Sakowski, P. Kempisty, and S. Krukowski, approach, Journal of Applied Physics, vol.118, issue.9, p.95705, 2015.
DOI : 10.1021/acs.jpcc.5b00836

J. Goniakowski and C. Noguera, Electronic structure of clean insulating oxide surfaces I. A numerical approach, Surface Science, vol.319, issue.1-2, pp.68-80, 1994.
DOI : 10.1016/0039-6028(94)90570-3

J. Goniakowski and C. Noguera, Electronic structure of clean insulating oxide surfaces II. Modifications of the iono-covalent bonding, Surface Science, vol.319, issue.1-2, pp.81-94, 1994.
DOI : 10.1016/0039-6028(94)90571-1

C. Noguera, Physics and chemistry at oxide surfaces, 1996.
DOI : 10.1017/CBO9780511524301

T. C. Leung, C. L. Kao, W. S. Su, Y. J. Feng, and C. T. Chan, Relationship between surface dipole, work function and charge transfer:??????Some exceptions to an established rule, Physical Review B, vol.50, issue.19, 2003.
DOI : 10.1103/PhysRevLett.77.3865

J. Goniakowski and C. Noguera, Microscopic mechanisms of stabilization of polar oxide surfaces: Transition metals on the MgO(111) surface, Physical Review B, vol.91, issue.153, p.85417, 2002.
DOI : 10.1103/PhysRevB.54.16533

K. H. Johnson and S. V. Pepper, Molecular???orbital model for metal???sapphire interfacial strength, Journal of Applied Physics, vol.2, issue.10, pp.6634-6637, 1982.
DOI : 10.1016/0022-3697(68)90135-2

U. Diebold, J. M. Pan, and T. E. Madey, Ultrathin metal films on TiO2(110) : metal overlayer spreading and surface reactivity, Surf. Sci, vol.287, pp.896-900, 1993.
DOI : 10.1016/0167-2584(93)90559-2

G. Bordier and C. Noguera, Theoretical approach to interfacial metal-oxide bonding
URL : https://hal.archives-ouvertes.fr/jpa-00249228

G. Bordier and C. Noguera, Electronic structure of a metal-insulator interface, Surf. Sci, vol.251, pp.457-461, 1991.

G. Bordier and C. Noguera, Electronic structure of a metal-insulator interface: Towards a theory of nonreactive adhesion, Physical Review B, vol.23, issue.252, pp.6361-6371, 1991.
DOI : 10.1103/PhysRevB.23.3085

P. Hohenberg and W. Kohn, Inhomogeneous Electron Gas, Physical Review, vol.80, issue.3B, pp.864-871, 1964.
DOI : 10.1088/0370-1328/80/5/307

R. Evarestov, Quantum Chemistry of Solids -The LCAO First Principles

J. C. Slater, A Simplification of the Hartree-Fock Method, Physical Review, vol.57, issue.3, pp.385-390, 1951.
DOI : 10.1007/BF01340281

J. C. Slater, Magnetic Effects and the Hartree-Fock Equation, Physical Review, vol.71, issue.4, pp.538-541, 1951.
DOI : 10.1007/BF01341708

W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, pp.1133-1138, 1965.
DOI : 10.1103/PhysRev.119.1153

S. H. Vosko and L. Wilk, Influence of an improved local-spin-density correlation-energy functional on the cohesive energy of alkali metals, Physical Review B, vol.140, issue.8, pp.3812-3815, 1980.
DOI : 10.1103/PhysRev.140.A1133

J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, pp.3865-3868, 1996.
DOI : 10.1063/1.446965

J. P. Perdew, K. Burke, and Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Physical Review B, vol.57, issue.23, pp.16533-16539, 1996.
DOI : 10.1002/(SICI)1097-461X(1996)57:3<309::AID-QUA4>3.0.CO;2-1

A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Generalized Kohn-Sham schemes and the band-gap problem, Physical Review B, vol.47, issue.7, pp.3764-3774, 1996.
DOI : 10.1103/PhysRevB.47.9892

A. D. Becke, A new mixing of Hartree-Fock and local densityâfunctional theories

A. D. Becke, Density???functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics, vol.98, issue.7
DOI : 10.1063/1.460205

A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.28, issue.6, pp.3098-3100, 1988.
DOI : 10.1103/PhysRevB.28.1809

C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.20, issue.2, pp.785-789, 1988.
DOI : 10.1103/PhysRevA.20.397

S. H. Vosko, L. Wilk, and M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, vol.58, issue.8, pp.1200-1211, 1980.
DOI : 10.1139/p80-159

J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, The Journal of Chemical Physics, vol.118, issue.18, pp.8207-8215, 2003.
DOI : 10.1063/1.477422

N. W. Ashcroft and N. D. Mermin, Solid State Physics, 1976.

P. E. Blöchl, Projector augmented-wave method, Physical Review B, vol.44, issue.24, pp.17953-17979, 1994.
DOI : 10.1103/PhysRevB.44.13063

G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B, vol.9, issue.3, pp.1758-1775, 1999.
DOI : 10.1103/PhysRevB.55.13479

R. S. Mulliken, Electronic Population Analysis on LCAO???MO Molecular Wave Functions. I, The Journal of Chemical Physics, vol.207, issue.10, pp.1833-1840, 1955.
DOI : 10.1063/1.1747438

K. E. Edgecombe and R. J. Boyd, Atomic orbital populations and atomic charges from self-consistent field molecular orbital wavefunctions, Journal of the Chemical Society, Faraday Transactions 2, vol.83, issue.8, pp.1307-1315, 1987.
DOI : 10.1039/f29878301307

S. Huzinaga, Y. Sakai, E. Miyoshi, and S. Narita, Extended Mulliken electron population analysis, The Journal of Chemical Physics, vol.93, issue.5, pp.3319-3325, 1990.
DOI : 10.1063/1.440580

A. E. Reed, R. B. Weinstock, and F. Weinhold, Natural population analysis, The Journal of Chemical Physics, vol.83, issue.2, pp.735-746, 1985.
DOI : 10.1063/1.1674408

F. L. Hirshfeld, Bonded-atom fragments for describing molecular charge densities, Theoretica Chimica Acta, vol.38, issue.2, pp.129-138, 1977.
DOI : 10.1007/BF00549096

R. F. Bader, Atoms in Molecules. A Quantum Theory, 1990.

G. F. Voronoi, Nouvelles applications des paramètres continus à la théorie des formes quadratiques. Deuxième mémoire. Recherches sur les parallélloèdres primitifs, Reine Z. Angew. Math, vol.134, pp.198-287, 1908.

. Baerends, The Carbon-Lithium Electron Pair Bond in (CH 3 Li) n (n = 1, 2, 4), Organometallics, vol.15, pp.2923-2931, 1996.

G. Makov and M. C. Payne, calculations, Physical Review B, vol.94, issue.7, pp.4014-4022, 1995.
DOI : 10.1063/1.460327

J. Neugebauer and M. Scheer, Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111), Physical Review B, vol.68, issue.24, pp.16067-16080, 1992.
DOI : 10.1103/PhysRevLett.68.2786

O. Ambacher, Growth and applications of Group III-nitrides, Journal of Physics D: Applied Physics, vol.31, issue.20, p.2653, 1998.
DOI : 10.1088/0022-3727/31/20/001

I. H. Nwigboji, J. I. Ejembi, Y. Malozovsky, B. Khamala, L. Franklin et al., Ab-initio computations of electronic and transport properties of wurtzite aluminum nitride (w-AlN), Materials Chemistry and Physics, vol.157, pp.80-86, 2015.
DOI : 10.1016/j.matchemphys.2015.03.019

F. Chaumeton, R. Robles, M. Pruneda, N. Lorente, B. Eydoux et al., reconstructions of the polar AlN(0001) surface, Physical Review B, vol.94, issue.16, p.165305, 2016.
DOI : 10.1103/PhysRevB.82.125315
URL : https://hal.archives-ouvertes.fr/hal-01712432

S. Lee, Surface potential measurements of 2 ?? 1 reconstructed Si(001) using UHV Kelvin probe force microscopy, Surface Science, vol.641, pp.16-22, 2015.
DOI : 10.1016/j.susc.2015.05.006

M. Bieletzki, T. Hynninen, T. M. Soini, M. Pivetta, C. R. Henry et al., Topography and work function measurements of thin MgO(001) films on Ag(001) by nc-AFM and KPFM, Physical Chemistry Chemical Physics, vol.106, issue.11, pp.3203-3209, 2010.
DOI : 10.1103/PhysRevB.77.235427

G. Cabailh, C. R. Henry, and C. Barth, Thin NaCl films on silver (001): island growth and work function, New Journal of Physics, vol.14, issue.10, p.103037, 2012.
DOI : 10.1088/1367-2630/14/10/103037
URL : https://hal.archives-ouvertes.fr/hal-00810492

F. Mechehoud and C. Barth, Morphology, Work Function, and Silver Ad-Structures of High-Temperature Grown Ultrathin MgO Films on Ag(001), The Journal of Physical Chemistry C, vol.119, issue.42, pp.23990-23995, 2015.
DOI : 10.1021/acs.jpcc.5b07465
URL : https://hal.archives-ouvertes.fr/hal-01222115

T. Akiyama, Y. Saito, K. Nakamura, and T. Ito, Reconstructions on AlN Nonpolar Surfaces in the Presence of Hydrogen, Japanese Journal of Applied Physics, vol.51, issue.4R, p.48002, 2012.
DOI : 10.7567/JJAP.51.048002

M. S. Miao, A. Janotti, and C. G. Van-de-walle, Reconstructions and origin of surface states on AlN polar and nonpolar surfaces, Physical Review B, vol.80, issue.15, p.155319, 2009.
DOI : 10.1063/1.2370519

T. Akiyama, T. Yamashita, K. Nakamura, and T. Ito, Stability of hydrogen on nonpolar and semipolar nitride surfaces: Role of surface orientation, Journal of Crystal Growth, vol.318, issue.1, pp.79-83, 2011.
DOI : 10.1016/j.jcrysgro.2010.10.072

K. Shimada, T. Sota, and K. Suzuki, First-principles study on electronic and elastic properties of BN, AlN, and GaN, Journal of Applied Physics, vol.37, issue.9, pp.4951-4958, 1998.
DOI : 10.1103/PhysRevB.7.743

A. Zoroddu, P. Bernardini, F. Ruggerone, and V. Fiorentini, First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory, Physical Review B, vol.406, issue.4, p.45208, 2001.
DOI : 10.1038/35022529

H. Schulz and K. H. Thiemann, Crystal structure refinement of AlN and GaN, Solid State Communications, vol.23, issue.11, pp.815-819, 1977.
DOI : 10.1016/0038-1098(77)90959-0

G. Henkelman, A. Arnaldsson, and H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Computational Materials Science, vol.36, issue.3, pp.354-360, 2006.
DOI : 10.1016/j.commatsci.2005.04.010

W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes 3rd Edition : The Art of Scientific Computing, 2007.

V. Jindal and F. Shahedipour-sandvik, Density functional theoretical study of surface structure and adatom kinetics for wurtzite AlN, Journal of Applied Physics, vol.7, issue.8, p.84902, 2009.
DOI : 10.1103/PhysRevB.53.16310

C. J. Fall, N. Binggeli, and A. Baldereschi, Deriving accurate work functions from thin-slab calculations, Journal of Physics: Condensed Matter, vol.11, issue.13, p.2689, 1999.
DOI : 10.1088/0953-8984/11/13/006

P. Strak, P. Kempisty, K. Sakowski, and S. Krukowski, determination of electron affinity of polar nitride surfaces, clean and under Cs coverage, Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, vol.35, issue.2, p.21406, 2017.
DOI : 10.1116/1.4975332

J. E. Northrup, R. D. Felice, and J. Neugebauer, Atomic structure and stability of AlN(0001) and (000??1) surfaces, Physical Review B, vol.48, issue.20, pp.13878-13883, 1997.
DOI : 10.1103/PhysRevLett.55.1418

P. Strak, K. Sakowski, P. Kempisty, and S. Krukowski, approach, Journal of Applied Physics, vol.118, issue.9, p.95705, 2015.
DOI : 10.1021/acs.jpcc.5b00836

C. G. Van-de-walle and J. Neugebauer, Role of hydrogen in surface reconstructions and growth of GaN, Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, vol.20, issue.4, pp.1640-1646, 2002.
DOI : 10.1116/1.1491545

Y. Kangawa, T. Ito, A. Taguchi, K. Shiraishi, and T. Ohachi, A new theoretical approach to adsorption???desorption behavior of Ga on GaAs surfaces, Surface Science, vol.493, issue.1-3, pp.178-181, 2001.
DOI : 10.1016/S0039-6028(01)01210-9

S. Pezzagna, S. Vézian, J. Braulf, and J. Massies, Layer-by-layer epitaxial growth of Mg on GaN(0001), Applied Physics Letters, vol.92, issue.23, p.233111, 2008.
DOI : 10.1016/0039-6028(93)90004-4

J. E. Northrup, R. Di-felice, and J. Neugebauer, Atomic structure and stability of AlN(0001) and (000??1) surfaces, Physical Review B, vol.48, issue.20, pp.13878-13883, 1997.
DOI : 10.1103/PhysRevLett.55.1418

Y. Cui, C. Stiehler, N. Nilius, and H. J. Freund, Probing the electronic properties and charge state of gold nanoparticles on ultrathin MgO versus thick doped CaO films, Physical Review B, vol.92, issue.7, p.75444, 2015.
DOI : 10.1016/S0921-4526(99)02884-7

N. Mammen, S. Narasimhan, and S. De-gironcoli, Tuning the Morphology of Gold Clusters by Substrate Doping, Journal of the American Chemical Society, vol.133, issue.9, pp.2801-2803, 2011.
DOI : 10.1021/ja109663g

M. Ondráek, C. González, and P. Jelínek, Reversal of atomic contrast in scanning probe microscopy on (111) metal surfaces, Journal of Physics: Condensed Matter, vol.24, issue.8, p.84003, 2012.
DOI : 10.1088/0953-8984/24/8/084003

Z. Li, C. V. Ciobanu, J. Hu, J. Palomares-báez, J. Rodríguez-lópez et al., Experimental and DFT studies of gold nanoparticles supported on MgO(111) nano-sheets and their catalytic activity, Physical Chemistry Chemical Physics, vol.111, issue.7, pp.2582-2589, 2011.
DOI : 10.1021/jp073383x

J. Goniakowski, Characteristics of Pd deposition on the MgO(111) surface, Physical Review B, vol.91, issue.153, pp.16120-16128, 1999.
DOI : 10.1016/S0167-5729(98)00005-3

E. Palacios-lidón, C. R. Henry, and C. Barth, Kelvin Probe Force Microscopy in Surface Chemistry: Reactivity of Pd Nanoparticles on Highly Oriented Pirolytic Graphite, ACS Catalysis, vol.4, issue.6, pp.1838-1844, 2014.
DOI : 10.1021/cs500177h

C. Sgiarovello, N. Binggeli, and A. Baldereschi, Influence of surface morphology on the Si(100) and (111) ionization potentials, Physical Review B, vol.77, issue.190, 2001.
DOI : 10.1103/PhysRevLett.77.3865

I. Borriello, G. Cantele, D. Ninno, G. Iadonisi, M. Cossi et al., study of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface, Physical Review B, vol.41, issue.42, p.35430, 2007.
DOI : 10.1021/jp9626935

]. P. Bibliographie1, D. Sohi, N. Martin, and . Grandjean, Critical thickness of GaN on AlN : impact of growth temperature and dislocation density, Semicond. Sci. Technol, vol.32, p.75010, 2017.

M. Qi, G. Li, S. Ganguly, P. Zhao, X. Yan et al., Strained GaN quantum-well FETs on single crystal bulk AlN substrates, Applied Physics Letters, vol.110, issue.6, p.63501, 2017.
DOI : 10.1109/LED.2013.2238503

G. Li, B. Song, S. Ganguly, M. Zhu, R. Wang et al., Two-dimensional electron gases in strained quantum wells for AlN

H. Sánchez-martín, Ó. García-pérez, S. Pérez, P. Altuntas, V. Hoel et al., Anomalous DC and RF behavior of virgin AlGaN/AlN/GaN HEMTs, Semiconductor Science and Technology, vol.32, issue.3, p.35011, 2017.
DOI : 10.1088/1361-6641/aa5473

P. S. Deimel, R. M. Bababrik, B. Wang, P. J. Blowey, L. A. Rochford et al., Direct quantitative identification of the ???surface trans-effect???, Chemical Science, vol.6, issue.9, pp.5647-5656, 2016.
DOI : 10.1038/ncomms9177

X. Bouju, C. Mattioli, G. Franc, A. Pujol, and A. Gourdon, Bicomponent Supramolecular Architectures at the Vacuum???Solid Interface, Chemical Reviews, vol.117, issue.3, pp.1407-1444, 2017.
DOI : 10.1021/acs.chemrev.6b00389
URL : https://hal.archives-ouvertes.fr/hal-01712427

G. Franc and A. Gourdon, Covalent networks through on-surface chemistry in ultra-high vacuum: state-of-the-art and recent developments, Physical Chemistry Chemical Physics, vol.133, issue.32, pp.14283-14292, 2011.
DOI : 10.1021/ja108628r

L. Talirz, P. Rueux, and R. Fasel, On-Surface Synthesis of Atomically Precise Graphene Nanoribbons, Advanced Materials, vol.10, issue.29, pp.6222-6231, 2016.
DOI : 10.1038/nnano.2014.307

M. Ormaza, N. Bachellier, M. N. Faraggi, B. Verlhac, P. Abufager et al., Efficient Spin-Flip Excitation of a Nickelocene Molecule, Nano Letters, vol.17, issue.3, pp.1877-1882, 2017.
DOI : 10.1021/acs.nanolett.6b05204

N. Lorente and C. Joachim, Architecture and Design of Molecule Logic Gates and Atom Circuits Advances in Atom and Single Molecule Machines, 2013.

R. E. Crandall and J. P. Buhler, Elementary function expansions for Madelung constants, Journal of Physics A: Mathematical and General, vol.20, issue.16, p.5497, 1987.
DOI : 10.1088/0305-4470/20/16/024

R. E. Crandall and J. F. Delord, The potential within a crystal lattice, Journal of Physics A: Mathematical and General, vol.20, issue.9, p.2279, 1987.
DOI : 10.1088/0305-4470/20/9/016

P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer et al., Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN, Physical Review B, vol.45, issue.202, p.75202, 2008.
DOI : 10.1103/PhysRevA.75.032505

N. Takeuchi, C. T. Chan, and K. M. Ho, Au(111): A theoretical study of the surface reconstruction and the surface electronic structure, Physical Review B, vol.36, issue.17, pp.13899-13906, 1991.
DOI : 10.1103/PhysRevB.36.5809

J. Klime?, D. R. Bowler, and A. Michaelides, Chemical accuracy for the van der Waals density functional, Journal of Physics: Condensed Matter, vol.22, issue.2, p.22201, 2010.
DOI : 10.1088/0953-8984/22/2/022201

J. Klime?, R. David, and A. Michaelides, Van der Waals density functionals applied to solids, Physical Review B, vol.83, issue.19, 2011.
DOI : 10.1088/0953-8984/20/6/064208

S. Munery, N. Ratel-ramond, Y. Benjalal, L. Vernisse, O. Guillermet et al., Synthesis and Characterization of a Series of Ruthenium Tris(??-diketonato) Complexes by an UHV-STM Investigation and Numerical Calculations, European Journal of Inorganic Chemistry, vol.64, issue.17, pp.2698-2705, 2011.
DOI : 10.1107/S0108767307043930
URL : https://hal.archives-ouvertes.fr/hal-01737022

S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide:??????An LSDA+U study, Physical Review B, vol.50, issue.3, pp.1505-1509, 1998.
DOI : 10.1103/PhysRevB.50.5041

A. Mugarza, R. Robles, C. Krull, R. Korytár, N. Lorente et al., Electronic and magnetic properties of molecule-metal interfaces: Transition-metal phthalocyanines adsorbed on Ag(100), Physical Review B, vol.85, issue.15, p.155437, 2012.
DOI : 10.1103/PhysRevB.80.035308

S. Gottardi, Designing molecular nano architectures on metals and on graphene, 2015.