B. Kratzer, J. K. Hammer, and . N?rskov, Geometric and electronic factors determining the differences in reactivity of H2 on Cu(100) and Cu(111), Surface Science, vol.359, issue.1-3, p.45, 1996.
DOI : 10.1016/0039-6028(96)00309-3

E. M. Siegbahn, M. R. Blomberg, and C. W. Bauschlicher-jr, on the Ni(100) surface, The Journal of Chemical Physics, vol.81, issue.4, p.2103, 1984.
DOI : 10.1063/1.447834

L. Whitten and H. Yang, Theory of chemisorption and reactions on metal surfaces, Surface Science Reports, vol.24, issue.3-4, p.55, 1996.
DOI : 10.1016/0167-5729(96)80004-5

G. Cilpa and G. Chambaud, Physisorption energy of successive layers of H2 molecules with a (100) surface of copper, Surface Science, vol.601, issue.2, p.320, 2007.
DOI : 10.1016/j.susc.2006.09.044

URL : https://hal.archives-ouvertes.fr/hal-00693508

O. Jones and O. Gunnarsson, The density functional formalism, its applications and prospects, Reviews of Modern Physics, vol.61, issue.3, p.689, 1989.
DOI : 10.1103/RevModPhys.61.689

J. P. Kurth, P. Perdew, and . Blaha, Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs, International Journal of Quantum Chemistry, vol.46, issue.4-5, p.889, 1999.
DOI : 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8

J. P. Tao and . Perdew, Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers, The Journal of Chemical Physics, vol.122, issue.11, pp.114102-114117, 2005.
DOI : 10.1063/1.1862242

V. Adamo and . Barone, Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models, The Journal of Chemical Physics, vol.108, issue.2, p.664, 1998.
DOI : 10.1063/1.475428

D. G. Zhao and . Truhlar, Density Functionals for Noncovalent Interaction Energies of Biological Importance, Journal of Chemical Theory and Computation, vol.3, issue.1, p.289, 2007.
DOI : 10.1021/ct6002719

S. Grimme, Accurate description of van der Waals complexes by density functional theory including empirical corrections, Journal of Computational Chemistry, vol.101, issue.12, p.1463, 2004.
DOI : 10.1002/jcc.20078

B. Huenerbein, J. Schirmer, S. Moellmann, and . Grimme, Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study, Physical Chemistry Chemical Physics, vol.131, issue.26, p.6940, 2010.
DOI : 10.1039/c003951a

J. Cramer and D. G. Truhlar, Density functional theory for transition metals and transition metal chemistry, Physical Chemistry Chemical Physics, vol.122, issue.205, p.10757, 2009.
DOI : 10.1021/ct900282m

J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields, The Journal of Physical Chemistry, vol.98, issue.45, p.11623, 1994.
DOI : 10.1021/j100096a001

M. Ernzerhof and G. E. Scuseria, Assessment of the Perdew???Burke???Ernzerhof exchange-correlation functional, The Journal of Chemical Physics, vol.110, issue.11, p.5029, 1999.
DOI : 10.1063/1.478401

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson et al., Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Physical Review B, vol.46, issue.11, p.6671, 1992.
DOI : 10.1103/PhysRevB.46.6671

C. Patton and M. R. Pederson, Application of the generalized-gradient approximation to rare-gas dimers, Physical Review A, vol.56, issue.4, p.2495, 1997.
DOI : 10.1103/PhysRevA.56.R2495

R. Johnson and G. A. Dilabio, Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods, Chemical Physics Letters, vol.419, issue.4-6, p.333, 2006.
DOI : 10.1016/j.cplett.2005.11.099

S. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry, vol.10, issue.15, p.1787, 2006.
DOI : 10.1002/jcc.20495

A. D. Becke, Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals, The Journal of Chemical Physics, vol.107, issue.20, p.8554, 1997.
DOI : 10.1063/1.475007

S. Tsuzuki and H. P. Lüthi, Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model, The Journal of Chemical Physics, vol.114, issue.9, pp.3949-3957, 2001.
DOI : 10.1063/1.1344891

D. G. Zhao and . Truhlar, The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theoretical Chemistry Accounts, vol.103, issue.1-3, p.215, 2008.
DOI : 10.1007/s00214-007-0310-x

J. Chai and M. Head-gordon, Systematic optimization of long-range corrected hybrid density functionals, The Journal of Chemical Physics, vol.128, issue.8, p.84106, 2008.
DOI : 10.1063/1.2834918

J. Chai and M. Head-gordon, Long-range corrected hybrid density functionals with damped atom???atom dispersion corrections, Physical Chemistry Chemical Physics, vol.110, issue.44, p.6615, 2008.
DOI : 10.1039/b810189b

J. Ortiz, D. J. Cioslowski, and . Fox, Gaussian 09 Revision A.02, Gaussian Inc. Wallingford CT, 2009.

P. V. Kaupp, H. Schleyer, H. Stoll, and . Preuss, compounds bent?, The Journal of Chemical Physics, vol.94, issue.2, p.1360, 1991.
DOI : 10.1063/1.459993

J. S. Krishnan, R. Binkley, J. A. Seeger, and . Pople, Self???consistent molecular orbital methods. XX. A basis set for correlated wave functions, The Journal of Chemical Physics, vol.72, issue.1, p.650, 1980.
DOI : 10.1063/1.438955

J. Frisch, J. A. Pople, and J. S. Binkley, Self???consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets, The Journal of Chemical Physics, vol.80, issue.7, p.3265, 1984.
DOI : 10.1063/1.447079

M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, The performance of the Becke???Lee???Yang???Parr (B???LYP) density functional theory with various basis sets, Chemical Physics Letters, vol.197, issue.4-5, p.499, 1992.
DOI : 10.1016/0009-2614(92)85807-M

B. Kokh, R. J. Buenker, and J. L. Whitten, Trends in adsorption of open-shell atoms and small molecular fragments on the Ag(111) surface, Surface Science, vol.600, issue.23, p.5104, 2006.
DOI : 10.1016/j.susc.2006.08.032

A. Eichler, G. Kresse, and J. Hafner, Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag, Surface Science, vol.397, issue.1-3, p.116, 1998.
DOI : 10.1016/S0039-6028(97)00724-3

G. Cilpa, M. Guitou, and G. Chambaud, Theoretical study of chemi- and physisorption processes of H2 molecules on a (100) surface of silver, Surface Science, vol.602, issue.17, p.2894, 2008.
DOI : 10.1016/j.susc.2008.07.025

URL : https://hal.archives-ouvertes.fr/hal-00725919

L. Andersson, M. Wilzén, and . Persson, -Cu potential, Physical Review B, vol.38, issue.5, p.2967, 1988.
DOI : 10.1103/PhysRevB.38.2967

URL : https://hal.archives-ouvertes.fr/hal-01108563

M. Andersson, J. Persson, and . Harris, Physisorption energies: influence of surface structure, Surface Science, vol.360, issue.1-3, p.499, 1996.
DOI : 10.1016/0039-6028(96)00733-9

I. Bartlett, S. Grabowski, S. Hirata, and . Ivanov, density functional theory, The Journal of Chemical Physics, vol.122, issue.3, p.34104, 2005.
DOI : 10.1063/1.1809605

J. Kroes, E. J. Baerends, and R. C. Mowrey, on Cu(100), Physical Review Letters, vol.78, issue.18, p.3583, 1997.
DOI : 10.1103/PhysRevLett.78.3583

H. Guvelioglu, P. Ma, and X. He, Evolution of Small Copper Clusters and Dissociative Chemisorption of Hydrogen, Physical Review Letters, vol.94, issue.2, p.26103, 2005.
DOI : 10.1103/PhysRevLett.94.026103