. 2017 Oct 27;121(44):24657–24668. doi: 10.1021/acs.jpcc.7b08451

Table 1. Experimental and Calculated Monolayer Bonding Distances (d_H) of PyT and NO₂-PyT on Ag(111) Derived from XSW Measurements (Submonolayer Coverage) and DFT Simulations^a.

		carbon		carbonyl oxygen		nitro oxygen
		d_H (Å)	f_H	d_H (Å)	f_H	d_H (Å)	f_H
measured	PyT/Ag(111)	2.46	0.27	2.31	0.43
calculated	PyT/Ag(111)	2.56–2.92 (2.37–2.76)		2.26–2.34 (2.01–2.06)
measured	NO₂-PyT/Ag(111)	2.83	0.59	2.27	0.43	2.75	0.35
calculated	NO₂-PyT/Ag(111)	2.60–2.90 (2.38–2.69)		2.32–2.39 (2.02–2.09)		2.51–2.66 (2.31–2.45)

Simulated results are given for a full optimization of the molecule without relaxation of the Ag lattice (i.e., neglecting surface relaxations). The distances after including the relaxation of the topmost layers, but reported with respect to the hypothetical, unrelaxed Ag surface, are given in brackets. These values are consistent with the actually measured quantities. For experimental results, also the respective coherent fractions (f_H) are given.

Table 1. Experimental and Calculated Monolayer Bonding Distances (dH) of PyT and NO2-PyT on Ag(111) Derived from XSW Measurements (Submonolayer Coverage) and DFT Simulationsa.

Table 1. Experimental and Calculated Monolayer Bonding Distances (d_H) of PyT and NO₂-PyT on Ag(111) Derived from XSW Measurements (Submonolayer Coverage) and DFT Simulations^a.