论文标题
回复了J. Xu和G.-L。的“硼原子的多个位置”和Exohedral C60 Fullerene的多个位置”。侯
Reply to Comment on "Multiple locations of boron atoms in the exohedral and endohedral C60 fullerene" by J. Xu and G.-L. Hou
论文作者
论文摘要
在我们的工作中考虑的五个案例中，有三个案例中，徐和侯在评论中提出的DFT计算给出了相同的基态确认。另一方面，根据交换相关功能的选择，DFT中的几何优化导致对B@C@C60和B60的不同基态确认，这是该评论的表I。因此，在这些分子复合物中最近确认之间的能量平衡是微妙的，各种方法可以给出不同的基态结构。因此，我们的方法的结果 - 二阶Møller-plesset扰动理论（MP2）的Hartree-fock（HF）方法应与DFT结果相等地进行比较，我们不能同意评论中使用的DFT方法优于HF-MP2。在答复中，我们还提供了其他HF计算，其中包括6-31G*基集（在几何优化的注释中使用），以表明极化函数不会改变我们早些时候在HF/6-31G水平上获得的基态确认。
In three out of five cases considered in our work, DFT calculations presented by Xu and Hou in their Comment give the same ground state confirmations. On the other hand, depending on the choice of the exchange-correlation functional, the geometry optimization within DFT results in different ground state confirmations for B@C60 and B60, Table I of the Comment. Therefore, the energy balance between nearest confirmations in these molecular complexes is subtle, and various methods can give different ground state structures. Consequently, the results of our method - the Hartree-Fock (HF) approach with the second order Møller-Plesset perturbation theory (MP2) - should be compared with the DFT results on equal ground, we cannot agree that the DFT method used in the Comment is superior to HF-MP2. In the Reply, we also present additional HF calculations with the 6-31G* basis set (used in the Comment for the geometry optimization) to show that the polarization functions do not change the ground state confirmations obtained by us earlier at the HF/6-31G level.
