Journal of Theoretical Chemistry

Research Article

Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)

Table 2

(a) Adsorption energies of carbon monoxide on some late fcc transition metal (111) surfaces. All energies are in eV and include an empirical correction factor [33]. The PBE and revPBE results are calculated from the corresponding PBE-D and revPBE-D results with the dispersion contribution removed. (b) Adsorption energy of benzene on Ag(111), Au(111), and Pt(111). All energies are in eV. The PBE and revPBE results are calculated from the corresponding PBE-D and revPBE-D results with the dispersion contribution removed.

(a)


Metal—adsorption site	Experiment	PBE-D	revPBE-D	PBE	revPBE

Cu(111)—top	−0.50	−0.74	−0.59	−0.56	−0.31
Ag(111)—top	−0.28	−0.19	−0.06	−0.04	0.17
Au(111)—top	−0.40	−0.28	−0.16	−0.03	0.28
Pd(111)—top		−1.36	−1.22	−1.16	−0.90
Pd(111)—fcc hollow	−1.48	−1.78	−1.56	−1.60	−1.25
Pt(111)—top	−1.37	−1.64	−1.51	−1.43	−1.15
Pt(111)—fcc hollow		−1.63	−1.45	−1.40	−1.06

MD		−0.12	0.03	0.08	0.35
MAD		0.20	0.15	0.17	0.35

MD: mean deviation; MAD: mean absolute deviation.

(b)


Metal surface	Experiment	PBE-D	revPBE-D	PBE	revPBE

Ag(111)	−0.42^a	−0.50	−0.52	0.05	0.41
Au(111)	−0.62^b	−0.73	−0.88	0.01	0.47
Pt(111)	−1.70^c	−1.82	−1.69	−0.81	0.03

Ref [34, 35].
Ref [36].
Ref [37]. Depends on coverage: −1.70 is at coverage 0.4, corresponding to our setup.