Nhat Pham Vu, Si Nguyen Thanh, Duong Long Van, Nguyen Minh Tho
Department of Chemistry, Can Tho University, Can Tho, Vietnam.
Institute for Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam.
Phys Chem Chem Phys. 2021 Jun 2;23(22):12900-12903. doi: 10.1039/d1cp00646k. Epub 2021 May 27.
A recent paper by Rodríguez-Kessler et al., Phys. Chem. Chem. Phys., 2020, 22, 27255-27262, reported not only results of quantum chemical computations (using the PW91 density functional) on Ag clusters as emphasized in the article's title, but also on the Ag size. These authors confirmed previous results obtained by McKee and Samokhvalov (J. Phys. Chem. A, 2017, 121, 5018-5028 using the M06 density functional) that the most stable isomer of Ag is a C structure. We wish to point out that two low symmetry isomers of Ag that have a similar energy content are even lower in energy than their reported C global minimum. The relative energies between low-lying Ag isomers were again found to be method-dependent, and within the expected accuracy of DFT and CCSD(T) methods they could be considered as energetically degenerate, and likely coexist in a molecular beam. The new lower-energy Ag isomers appear to fit more consistently within the structural evolution of small silver clusters.
