Comment on "Quantum interference effects in biphenyl dithiol for gas detection" by J. Prasongkit and A. R. Rocha, RSC
Anton Grigoriev1, Hassan Jafri2, Klaus Leifer2
1Condensed Matter Theory Group, Division of Material Theory, Department of Physics and Astronomy, Uppsala University Box 516 SE-751 20 Uppsala Sweden.
Abstract:
The paper [Prasongkit et al., RSC Adv., 2016, 64, 59299] by Prasongkit and Rocha calculates the binding energy of gas molecules attached to 1-8-biphenyl-dithiol (BPDT) molecules. We find from our calculations, that the binding energies calculated for the NO2 molecules are too low, most likely due to lacking optimization of the site at which the gas molecule binds to the BPDT. Though not shown explicitly here, the same statement might apply to the other gas molecules used in this paper.
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