Grigoriev Anton, Jafri Hassan, Leifer Klaus
Condensed Matter Theory Group, Division of Material Theory, Department of Physics and Astronomy, Uppsala University Box 516 SE-751 20 Uppsala Sweden.
Group of Electron Microscopy and Nano-Engineering, Applied Materials Science, Department of Engineering Sciences, Uppsala University Box 534 SE-751 21 Uppsala Sweden
RSC Adv. 2020 Jan 10;10(4):2073-2074. doi: 10.1039/c9ra00451c. eCollection 2020 Jan 8.
The paper [Prasongkit , , 2016, , 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 NO 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.
普拉松基特和罗查撰写的论文[普拉松基特，，2016，，59299]计算了附着在1,8 - 联苯二硫醇（BPDT）分子上的气体分子的结合能。我们从计算中发现，为NO分子计算的结合能过低，很可能是由于气体分子与BPDT结合位点缺乏优化。尽管此处未明确显示，但同样的情况可能适用于本文中使用的其他气体分子。
