Blanco-Rey, María

Novko, Dino

Tremblay, Jean Christophe

Dino Novko

Jean Christophe Tremblay

María Blanco-Rey

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The Journal of Chemical Physics

Erratum: “On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation” [J. Chem. Phys. 145, 244701 (2016)]

Institutional Repository of the Freie Universität Berlin

THE JOURNAL OF CHEMICAL PHYSICS 147, 169901 (2017)Erratum: “On the tautomerisation of porphycene on copper (111):Finding the subtle balance between van der Waals interactionsand hybridisation” [J. Chem. Phys. 145, 244701 (2016)]Dino Novko,1,a) Jean Christophe Tremblay,2,b) and Mar´ıa Blanco-Rey1,3,c)1Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4,20018 Donostia-San Sebastia´n, Spain2Institute for Chemistry and Biochemistry, Freie Universita¨t Berlin, Takustraße 3, D-14195 Berlin, Germany3Departamento de Fı´sica de Materiales, Facultad de Quı´micas UPV/EHU, Apartado 1072,20018 Donostia-San Sebastia´n, Spain(Received 12 October 2017; accepted 17 October 2017; published online 30 October 2017)https://doi.org/10.1063/1.5009050We have found an error in the calculations involving the functional vdW-DF-cx reported in Table II and Fig. 4 ofRef. 1. The corrected results are shown here in Table I and Fig. 1. With the corrected values, vdW-DF-cx belongs tothe category of functionals that are too attractive for this system, such as optB88-vdW or vdWsurf . This does not alterthe conclusions of the paper, where we find that vdW-DF(PBE) provides the optimal balance of short and long-rangeinteractions.TABLE I. Adsorption energy difference between cis and trans configurations on Cu(111), and molecule heightsmeasured as the average height z˜ of the centres of mass of the four pyrroles in each molecule for the vdW-DF-cxfunctional.Functional Ect (eV) z˜trans (Å) z˜cis (Å)vdW-DF-cx 0.086 2.42 2.54FIG. 1. Adsorption potential (one-dimensional PES) for porphyceneapproaching the Cu(111) surface. Thez values represent the molecule height(measured as the average height of theN atoms) for equispaced rigid shifts ofthe unrelaxed molecule. The energyzero of each potential curve indicatesthe adsorption energy E0 with respectto the relaxed gas-phase moleculargeometry.We are grateful to T. Kumagai, M. Rossi, and M. Persson, who helped us to notice the mistake by sharing their unpublisheddata with us.1D. Novko, J. C. Tremblay, and M. Blanco-Rey, J. Chem. Phys. 145, 244701 (2016).a)Present address: Institute for Chemistry and Biochemistry, Freie Universita¨t Berlin, Takustraβe 3, D-14195 Berlin, Germany.b)jc.tremblay@fu-berlin.dec)maria.blanco@ehu.es0021-9606/2017/147(16)/169901/1/$30.00 147, 169901-1 Published by AIP Publishing.

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Erratum: “On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation” [J. Chem. Phys. 145, 244701 (2016)]

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