只有一个审稿人的意见，如下。本文用的是MS中dmol3模块，外审专家提到自旋耦合，但是Ms中没有（高斯有自旋耦合），不知道解释好？还有这样的意见严重吗？在此先感谢大家！祝大家新年好！多发paper，事事顺心！
Reviewer #2: The paper reports results of a theoretical study of the structural, energetic, and electronic properties of the clusters with from 2 to 14 atom pairs. The calculations were carried through using parameter-free density-functional methods in combination with molecular-dynamics simulations. I have no reason for doubting the results or the study, and also the presentation is largely adequate. Nevertheless, I have some issues that I think the authors must consider:
1. The motivation behind the work is not very clear. Rather, the reader gets the feeling that the study was carried through because nobody else has done so, and then the authors are hoping that someone some day will find the work interesting and/or relevant. The authors must specify what they are learning from the study.
2. I think that the authors do not include spin-orbit couplings in the calculations, although for Pb this may be a not very accurate approximation. Please rationalize this decision and discuss what consequences this has for the accuracy of the calculated IP and EA values.
3. Similarly, do the authors include spin polarization? If not, why not? And then again, which consequences has this on the calculated IP and EA values? Discuss in manuscript.
4. The authors seem to have a huge set of meta-stable structures for each stoichiometry. It would be useful if they would also report the total-energy differences between the most stable and the 2nd-most stable structure for each stoichiometry. This would give information on stability, too.

 返回小木虫查看更多