老师们好，我使用CP2K计算了有机分子(C,H,O,N)在Al表面的吸附解离，对吸附前后有机分子，Al表面的DOS和PDOS进行了分析。其中一个图的分析描述如下所示：
“theO-2p orbital and the N-2p orbital shift to a lower energy, overlapping with theAl-3s, 3p orbitals at -5.40 and -0.60eV. In addition, the N-2p orbital also overlaps with the Al-3p orbital at -2.00 eV, and the O-2p orbital hybridizes withthe Al-3s orbital at -2.00 eV. The large overlap of these orbitals implies a strong chemisorption of the molecule on the Al surface in the V1-top configuration”
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审稿人在审稿意见中提及"First, the usage of word 'hybridization' is not appropriate since the hybridization will take place between the states of nearby energy, that too within the molecule. Here, the word 'interaction' may be used.Secondly, due to the interaction of Al and N/O, there is a loss or gain in electron density which will reflect in the DOS. While comparing PDOS before and after the interaction we can observer this. As mentioned by the author it is not possible to see overlap of the involving orbital (of different elements) with different energies. So, I suggest to modify this part of the discussion. If author want to study the interaction between the orbital (of same or different atom/molecule) in detail, NBO analysis is the best choice."
老师们，学生存在以下疑惑
1.'hybridization' 能使用吗？在吸附构型中O/N原子已经与Al原子成键了。我看到一些类似的文献在描述中也使用了hybridize/hybridization.如文献https://doi.org/10.1016/j.apsusc.2021.151545；https://doi.org/10.1016/j.apsusc.2018.09.112
2.所看的文献对于DOS的分析都是描述成键的元素间PDOS的峰值在哪些区域进行了重叠，进而说明两元素间产生了强的相互作用。这样分析是否是对的，如果是对的话能否在回答审稿人的时候指出文献都是这么分析的进行回答(内在的原因是什么？)；如果是不合理的，那老师们有什么好的分析DOS的描述吗，或者推荐一些文献。
对于审稿人提及的NBO，学生也正在公社论坛看帖子学习。
希望老师可以解答学生的疑惑，给出一些建议，谢谢老师们了。