Research Article
Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)
Table 1
(a) Errors in equilibrium lattice parameters for some transition metals. (b) Errors in cohesive energies for some transition metals.
| (a) |
| | Metal | Experiment (Å) | calc − exp PBE (%) | calc − exp PBE-D (unmodified DFT-D2) (%) | calc − exp PBE-D (%) | calc − exp revPBE (%) | calc − exp revPBE-D (unmodified DFT-D2) (%) | calc − exp revPBE-D (%) |
| | Ni | 3.52 | −0.1 | −1.8 | −0.7 | 0.7 | −2.2 | −0.3 | | Cu | 3.61 | 1.7 | 0.0 | 1.1 | 2.7 | −0.3 | 1.8 | | Pd | 3.89 | 2.3 | 1.1 | 1.7 | 3.0 | 0.9 | 2.0 | | Ag | 4.09 | 1.8 | 1.5 | 1.4 | 2.6 | 2.8 | 2.0 | | Pt | 3.92 | 2.1 | −1.3 | 0.8 | 2.6 | −3.0 | 1.2 | | Au | 4.08 | 2.5 | −1.4 | 1.5 | 3.2 | −3.5 | 1.6 |
| | MD | | 1.7 | −0.3 | 1.0 | 2.5 | −0.9 | 1.4 | | MAD | | 1.8 | 1.2 | 1.2 | 2.5 | 2.1 | 1.5 |
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MD: mean deviation; MAD: mean absolute deviation.
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| (b) |
| | Metal | Experiment (eV) | calc − exp PBE (%) | calc − exp PBE-D (unmodified DFT-D2) (%) | calc − exp PBE-D (%) | calc − exp revPBE (%) | calc − exp revPBE-D (unmodified DFT-D2) (%) | calc − exp revPBE-D (%) |
| | Ni | 4.44 | 7.2 | 17.9 | 10.8 | −3.3 | 14.4 | 2.6 | | Cu | 3.49 | −5.2 | 6.2 | −1.3 | −17.0 | 1.8 | −10.8 | | Pd | 3.89 | 15.8 | 31.5 | 21.4 | 3.5 | 29.4 | 12.6 | | Ag | 2.95 | −15.5 | 3.7 | −9.6 | −29.2 | 2.7 | −19.6 | | Pt | 5.84 | −8.5 | 20.9 | 4.3 | −17.8 | 32.9 | −5.2 | | Au | 3.01 | −21.8 | 16.4 | −12.8 | −34.6 | 31.2 | −19.8 |
| | MD | | −4.7 | 16.1 | 2.1 | −16.4 | 18.7 | −6.7 | | MAD | | 12.3 | 16.1 | 10.0 | 17.6 | 18.7 | 11.8 |
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MD: mean deviation; MAD: mean absolute deviation.
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