Reply to ‘Comment on “Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16”’ by P. V. Nhat, N. T. Si, L. V. Duong and M. T. Nguyen,Phys. Chem. Chem. Phys., 2021,23, DOI: D1CP00646K
Autor
Rodríguez-Kessler, P. L.
Rodríguez-Domínguez, Adán R.
MacLeod-Carey, Desmond
Muñoz-Castro, Alvaro
Resumen
Recently, P. V. Nhatet 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 aC2vpoint group (15-2). In this reply, we have performed a larger structure search which allowed us to confirm the results of Nhatet al.The results show the existence of multiple isoenergetic isomers with similar structure motifs for the Ag15system, 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.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16 (2020)
Rodríguez-Kessler, Peter L.; Rodríguez-Domínguez, Adán R.; MacLeod Carey, Desmond; Muñoz-Castro, Alvaro (NLM (Medline), 2020-12-07)In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT). In ... -
Article
Exploring the Size-Dependent Hydrogen Storage Property on Ti-Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release (2021)
Rodríguez-Kessler, P. L.; Rodríguez-Domínguez, Adán R.; MacLeod-Carey, Desmond; Munõz-Castro, Alvaro (John Wiley and Sons Inc, 2021)The hydrogen storage properties of Ti-doped Bn ((Formula presented.)) clusters are investigated by using the “diatomic deposition method” with further evaluation by density functional theory computations. The results show ... -
Article
Structural, electronic and catalytic properties of bimetallic PtnAgn (n=1–7) clusters (2020)
Rodríguez-Kessler P.L.; Muñoz-Castro A.; Alonso-Dávila P.A.; Aguilera-Granja F.; Rodríguez-Domínguez A.R. (Elsevier Ltd, 2020)