Fig. 4: Structures and adsorption energies for carbonaceous molecules on different systems. | Nature Communications

Fig. 4: Structures and adsorption energies for carbonaceous molecules on different systems.

From: A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations

Fig. 4

a CO on a 4-layer MgO(001) surface with PBC. b 6 organic molecules used as the adsorbate on graphene which is replaced by Coronene under OBC. c CO/CO2 adsorption configurations in metal-organic framework CPO-27-Mg. The 6B cluster is cut from CPO-27-Mg, used to calculate interacting energies under OBC. In b, c to clearly show all adsorbates, their substrates have been made transparent and displayed as a background. Structures are rendered by using VESTA79. d Adsorption energies obtained through SIE+CCSD(T) and other methods. Among the methods, Perdew-Burke-Ernzerhof (PBE) is a generalized gradient approximation (GGA) functional80, while PBE0 is a hybrid functional81, M06-2X is a meta-GGA functional82, and optB88-vdW is a van der Waals density functional83,84. D285 and D386 are empirical dispersion interaction corrections. An inset shows differences between SIE+MP2/CCSD/CCSD(T) and experimental data. The references are labeled as superscript from (a-j) corresponding to published data from refs. 60,61,63,64,65,67,87,88,89,90, respectively, while k refers to this work. The shaded area between the dotted red lines in (d) represents a difference of  ±1 kcal mol−1, corresponding to chemical accuracy.

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