R. Rocha, V. M. García-suárez, S. W. Bailey, C. J. Lambert, J. Ferrer et al., Towards molecular spintronics, Nature Materials, vol.63, issue.4, pp.335-339, 2005.
DOI : 10.1103/PhysRevB.63.245407

N. Wernsdorfer and . Mater, , pp.174-176, 2007.

E. Kalff, M. P. Rebergen, E. Fahrenfort, J. Girovsky, R. Toskovic et al., Nat. Nanotechnol, issue.11, pp.926-929, 2016.

J. M. Coppage, H. Slocik, N. M. Ramezani-dakhel, H. Bedford, R. R. Heinz et al., Exploiting Localized Surface Binding Effects to Enhance the Catalytic Reactivity of Peptide-Capped Nanoparticles, Journal of the American Chemical Society, vol.135, issue.30, pp.11048-11054, 2013.
DOI : 10.1021/ja402215t

S. Urdampilleta, M. Klayatskaya, W. Ruben, and . Wernsdorfer, Magnetic Interaction Between a Radical Spin and a Single-Molecule Magnet in a Molecular Spin-Valve, ACS Nano, vol.9, issue.4, pp.4458-4464, 2015.
DOI : 10.1021/acsnano.5b01056

URL : https://hal.archives-ouvertes.fr/hal-01764821

V. A. Cinchetti, L. E. Dediu, and . Hueso, Activating the molecular spinterface, Nature Materials, vol.9, issue.5, pp.507-515, 2017.
DOI : 10.1038/nnano.2014.284

F. Mannini, C. Pineider, F. Danieli, L. Totti, P. Sorace et al., Quantum tunnelling of the magnetization in a monolayer of oriented single-molecule magnets, Nature, vol.2, issue.7322, pp.417-421, 2010.
DOI : 10.1038/nature09478

R. Gatteschi, J. Sessoli, M. Villain, and . Nanomagnets, , 2006.

F. Mannini, P. Pineider, C. Sainctavit, E. Danieli, C. Otero et al., Magnetic memory of a single-molecule quantum magnet wired to a gold surface, Nature Materials, vol.320, issue.3, pp.194-197, 2009.
DOI : 10.1038/nmat2374

G. Allouche, G. Lapadula, W. W. Siddiqi, O. Lukens, B. Maury et al., ACS Cent. Sci, vol.2017, issue.3, pp.3-244

S. Klyatskaya, M. Ruben, and W. Wernsdorfer, Int. J. Mol. Sci, vol.12, pp.6656-6667, 2011.

M. Rigamonti, L. Piccioli, L. Malavolti, M. Poggini, F. Mannini et al., Single-Molecule Magnets, Inorganic Chemistry, vol.52, issue.10, pp.5897-5905, 2013.
DOI : 10.1021/ic400037c

URL : https://hal.archives-ouvertes.fr/hal-01868095

A. M. Dreiser, C. Ako, J. Wäckerlin, C. E. Heidler, A. K. Anson et al., Coordination Clusters on a Gold Surface, The Journal of Physical Chemistry C, vol.119, issue.7, pp.3550-3555, 2015.
DOI : 10.1021/jp510240b

L. Lanzilotto, S. Malavolti, I. Ninova, L. Cimatti, B. Poggini et al., Single Molecule Magnet, Chemistry of Materials, vol.28, issue.21, pp.7693-7702, 2016.
DOI : 10.1021/acs.chemmater.6b02696

P. Erler, N. Schmitt, A. Barth, S. Irmler, T. Bouvron et al., Single Molecule Magnets, Nano Letters, vol.15, issue.7, pp.4546-4552, 2015.
DOI : 10.1021/acs.nanolett.5b01120

F. L. Rauschenbach, E. Stadler, N. Lunedei, S. Malinowski, G. Koltsov et al., Small, issue.2, pp.540-547, 2006.

D. Caneschi, F. Gatteschi, and . Totti, Coord. Chem. Rev, pp.289-290, 2015.

A. Accorsi, A. Barra, G. Caneschi, A. Chastanet, A. C. Cornia et al., = 5 Ground State, Journal of the American Chemical Society, vol.128, issue.14, pp.4742-4755, 2006.
DOI : 10.1021/ja0576381

A. Burgess, L. Malavolti, V. Lanzilotto, M. Mannini, S. Yan et al., Nat. Commun, issue.6, p.8216, 2015.

V. Malavolti, S. Lanzilotto, L. Ninova, I. Poggini, B. Cimatti et al., , pp.535-541, 2015.

M. Lunghi, R. Iannuzzi, F. Sessoli, and . Totti, Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics, Journal of Materials Chemistry C, vol.3, issue.28, pp.7294-7304, 2015.
DOI : 10.1039/c2sc20828h

F. Garcia, A. Lunghi, F. Totti, and R. Sessoli, Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study, The Journal of Physical Chemistry C, vol.120, issue.27, pp.14774-14781, 2016.
DOI : 10.1021/acs.jpcc.6b05017

URL : https://hal.archives-ouvertes.fr/hal-01357411

J. M. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, Development and testing of a general amber force field, Journal of Computational Chemistry, vol.17, issue.9, pp.1157-1174, 2004.
DOI : 10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P

W. Wang, P. A. Wang, D. A. Kollman, and . Case, Automatic atom type and bond type perception in molecular mechanical calculations, Journal of Molecular Graphics and Modelling, vol.25, issue.2, pp.247-260, 2006.
DOI : 10.1016/j.jmgm.2005.12.005

, Plimpton, J. Comput. Phys, vol.117, pp.1-19, 1995.

M. Hutter, F. Iannuzzi, J. Schiffmann, W. Vandevondele, and . Interdiscip, atomistic simulations of condensed matter systems, Wiley Interdisciplinary Reviews: Computational Molecular Science, vol.11, issue.1, pp.15-25, 2014.
DOI : 10.1002/cphc.200900857

W. Neese and . Interdiscip, Rev.: Comput. Mol. Sci, issue.2, p.73, 2012.

J. Tao, V. Perdew, G. Staroverov, and . Scuseria, Phys. Rev. Lett, p.91, 2003.

T. Sabatini, S. Gorni, and . Gironcoli, Phys. Rev. B: Condens. Matter Mater. Phys, vol.87, pp.4-7, 2013.

V. Ninova, L. Lanzilotto, L. Malavolti, B. Rigamonti, M. Cortigiani et al., J. Mater. Chem. C, issue.2, pp.9599-9608, 2014.

L. Noodleman, J. Chem. Phys, pp.74-5737, 1981.

F. Bencini and . Totti, A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters, Journal of Chemical Theory and Computation, vol.5, issue.1, pp.144-154, 2009.
DOI : 10.1021/ct800361x

V. Adamo and . Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.30, issue.13, p.6158, 1999.
DOI : 10.1021/j100180a030

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

F. Lunghi, B. Totti, J. Moulton, R. Lu, S. Hajndl et al., J. Mater. Chem. C Angew. Chem., Int. Ed, vol.2, pp.8333-8343, 2002.

W. Su, J. P. Song, F. Zhao, and . Liu, Crystal engineering to control the magnetic interaction between weak ferromagnetic single-chain magnets assembled in a 3D framework, Chemical Communications, vol.130, issue.56, pp.8722-8725, 2016.
DOI : 10.1021/ja0751734

T. Gupta, G. Rajeshkumar, and . Rajaraman, Phys. Chem. Chem. Phys, pp.16-14568, 2014.

A. L. Vergnani, P. Barra, M. J. Neugebauer, R. Rodriguez-douton, L. Sessoli et al., Magnetic Bistability of Isolated Giant-Spin Centers in a Diamagnetic Crystalline Matrix, Chemistry - A European Journal, vol.70, issue.11, pp.3390-3398, 2012.
DOI : 10.1103/PhysRevB.70.132413

URL : https://hal.archives-ouvertes.fr/hal-00677863

A. Rigamonti, A. Cornia, M. Nava, M. Perfetti, A. Boulon et al., Phys. Chem. Chem. Phys, pp.16-17220, 2014.