Rodríguez-Kessler Peter L, Rodríguez-Domínguez Adán R, MacLeod-Carey Desmond, Muñoz-Castro Alvaro
Grupo de Química Inorgánica y Materiales Moleculares, Facultad de Ingeniería, Universidad Autónoma de Chile, El Llano Subercaseaux 2810, Santiago, Chile.
Instituto de Física, Universidad Autónoma de San Luis Potosí, San Luis Potosí 78000, Mexico.
Phys Chem Chem Phys. 2021 Jun 9;23(22):12904-12906. doi: 10.1039/d1cp01481a.
Recently, P. V. Nhat et al., have discussed and commented on our article (DOI: 10.1039/D0CP04018E) for the case of the most stable structure of Ag15. They have found a new most stable structure (labeled as 15-1) in comparison to the putative global minimum reported by us, which is a four layered 1-4-6-4 stacking structure with a C2v point group (15-2). In this reply, we have performed a larger structure search which allowed us to confirm the results of Nhat et al. The results show the existence of multiple isoenergetic isomers with similar structure motifs for the Ag15 system, increasing the problem complexity to locate the global minimum. The results in regard to the structure and electronic properties of the new lowest energy structure are discussed.
最近，P. V. Nhat等人针对Ag15最稳定结构的案例对我们的文章（DOI：10.1039/D0CP04018E）进行了讨论和评论。与我们报道的假定全局最小值相比，他们发现了一种新的最稳定结构（标记为15-1），这是一种具有C2v点群的四层1-4-6-4堆积结构（15-2）。在本回复中，我们进行了更大规模的结构搜索，从而能够证实Nhat等人的结果。结果表明，Ag15体系存在多个具有相似结构 motif 的等能异构体，这增加了确定全局最小值问题的复杂性。本文讨论了关于新的最低能量结构的结构和电子性质的结果。
