Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299

Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304

Published:2020 Issue:4 Volume:10 Page:2073-2074
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Grigoriev Anton¹^ORCID,Jafri Hassan²^ORCID,Leifer Klaus²^ORCID

Affiliation:

1. Condensed Matter Theory Group, Division of Material Theory, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden

2. Group of Electron Microscopy and Nano-Engineering, Applied Materials Science, Department of Engineering Sciences, Uppsala University, Box 534, SE-751 21 Uppsala, Sweden

Abstract

We find from our calculations that the binding energies for the NO2 molecules, calculated in this paper, are too low, most likely due to the lacking optimization of the site at which the gas molecule binds to the BPDT.

Funder

Uppsala Universitet

Vetenskapsrådet

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/RA/C9RA00451C

Reference5 articles.

1. Quantum interference effects in biphenyl dithiol for gas detection

2. Density functional theory method for non-equilibrium charge transport calculations: TRANSAMPA

3. Efficient pseudopotentials for plane-wave calculations

4. Generalized Gradient Approximation Made Simple

5. Improved gas sensing activity in structurally defected bilayer graphene

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