Reply to the ‘Comment on “Quantum interference effects in biphenyl dithiol for gas detection”’ by A. Grigoriev, H. Jafri and K. Leifer, RSC Adv., 2020, 10, DOI: 10.1039/C9RA00451C

摘要

The Comment on our publication [Prasongkit et al. , RSC Adv. , 2016, 64 , 59299] is puzzling since it is well known that biphenyl is fairly non-reactive. Hence, it's not surprising we have low binding energies when the gas molecules were adsorbed on biphenyl dithiol (BPDT). The large binding energy of NO _(2) chemisorbed onto BPDT (～2.04 eV) in the Comment conflicts with existing theoretical and experimental evidence. Grigoriev et al. have attempted to compare their results to our findings, employing different approximation schemes under the density functional theory (DFT) framework. Here, the effect of taking into account van der Waals (vdW) interactions upon the adsorption mechanism of small aromatic molecules has been discussed.