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85035193607
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The downshifts of the N lonepair orbitals are given with the vacuum levels of the respective systems as a reference
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The downshifts of the N lonepair orbitals are given with the vacuum levels of the respective systems as a reference
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56
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85035218574
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2 were considered
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2 were considered
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57
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85035191581
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This value was obtained by comparing the adsorption energy of TAPP on the surface which was calculated using the isolated relaxed TAPP molecule and the relaxed Cu slab with four adatoms as reference
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This value was obtained by comparing the adsorption energy of TAPP on the surface which was calculated using the isolated relaxed TAPP molecule and the relaxed Cu slab with four adatoms as reference
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58
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85035236577
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The structural deformation energy was defined as the energy difference of a Cu/Cu(111) system with the adatoms positioned at the equilibrium position they have in the Cu-TAPP overlayer, and a Cu/Cu(111) system where the adatoms are positioned in their equilibrium positions on the surface in the absence of TAPP molecules. For the TAPP molecules the structural deformation energy was defined as the difference in energy of an isolated TAPP molecule in the overlayer geometry and a relaxed isolated TAPP molecule
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The structural deformation energy was defined as the energy difference of a Cu/Cu(111) system with the adatoms positioned at the equilibrium position they have in the Cu-TAPP overlayer, and a Cu/Cu(111) system where the adatoms are positioned in their equilibrium positions on the surface in the absence of TAPP molecules. For the TAPP molecules the structural deformation energy was defined as the difference in energy of an isolated TAPP molecule in the overlayer geometry and a relaxed isolated TAPP molecule
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