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
on the Ni(100) surface, The Journal of Chemical Physics, vol.81, issue.4, p.2103, 1984. ,
DOI : 10.1063/1.447834
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Gaussian 09 Revision A.02, Gaussian Inc. Wallingford CT, 2009. ,
compounds bent?, The Journal of Chemical Physics, vol.94, issue.2, p.1360, 1991. ,
DOI : 10.1063/1.459993
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
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
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
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
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
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
-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
Physisorption energies: influence of surface structure, Surface Science, vol.360, issue.1-3, p.499, 1996. ,
DOI : 10.1016/0039-6028(96)00733-9
density functional theory, The Journal of Chemical Physics, vol.122, issue.3, p.34104, 2005. ,
DOI : 10.1063/1.1809605
on Cu(100), Physical Review Letters, vol.78, issue.18, p.3583, 1997. ,
DOI : 10.1103/PhysRevLett.78.3583
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