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Reply to 'Comment on 'Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag

Authors :
Peter L, Rodríguez-Kessler
Adán R, Rodríguez-Domínguez
Desmond, MacLeod-Carey
Alvaro, Muñoz-Castro
Source :
Physical chemistry chemical physics : PCCP. 23(22)
Publication Year :
2021

Abstract

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.

Details

ISSN :
14639084
Volume :
23
Issue :
22
Database :
OpenAIRE
Journal :
Physical chemistry chemical physics : PCCP
Accession number :
edsair.pmid..........cd451eb79625e7ac95af214c5ae9ea81