Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom

The geometrical and stability properties of Ru-doped silver clusters (AgnRu with n = 1–13) are investigated by density functional theory (DFT) calculations. The results show that the Ru dopant adopts central positions in the lowest-energy structures of AgnRu clusters. The most stable structures foun...

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Authors: Rodríguez-Kessler, P.L., Rodríguez-Carrera, Salomón, Guevara Vela, José Manuel, Rocha-Rinza, Tomás, Orozco-Ic, Mesías, Olalde-López, David, Muñoz-Castro, A.
Format: article
Publication Date:2025
Country:España
Institution:Universidad Autónoma de Madrid
Repository:Biblos-e Archivo. Repositorio Institucional de la UAM
Language:English
OAI Identifier:oai:repositorio.uam.es:10486/716455
Online Access:http://hdl.handle.net/10486/716455
https://dx.doi.org/10.1016/j.ica.2024.122349
Access Level:Open access
Keyword:Clusters
DFT
ruthenium
silver
Química
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spelling Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatomRodríguez-Kessler, P.L.Rodríguez-Carrera, SalomónGuevara Vela, José ManuelRocha-Rinza, TomásOrozco-Ic, MesíasOlalde-López, DavidMuñoz-Castro, A.ClustersDFTrutheniumsilverQuímicaThe geometrical and stability properties of Ru-doped silver clusters (AgnRu with n = 1–13) are investigated by density functional theory (DFT) calculations. The results show that the Ru dopant adopts central positions in the lowest-energy structures of AgnRu clusters. The most stable structures found are planar and curved for n = 3–6, while for n = 6 onward the structures follow a pentagonal growth pattern. Interestingly for n = 10, we found a cage structure with fulfills the 18 electron rule. The relative stability of the clusters is further evaluated through energetic parameters such as ionization energy, electron affinity, second order energy difference and HOMO–LUMO gap. The results show that the most stable structures in this series are Ag3Ru, Ag6Ru and Ag10Ru, as supported by electronic structure analyses. The plausible formation of the Ag10Ru cluster as a superatomic species is rationalized with 1.64 eV of HOMO–LUMO gap and 6.23 eV of adiabatic ionization energyIPICyT's National Supercomputing Center supported this research with the computational time grant TKII-E-0424-I-080424\u20134/PR-6. A.M.-C. thanks FONDECYT ANID Regular 1221676. T.R.-R. is grateful to DGTIC/UNAM for computer time provided (grant LANCAD-UNAM-DGTIC 250).ElsevierDepartamento de Química Física AplicadaFacultad de Ciencias20252025-01-01research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/716455https://dx.doi.org/10.1016/j.ica.2024.122349reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/7164552026-06-23T12:46:27Z
dc.title.none.fl_str_mv Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom
title Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom
spellingShingle Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom
Rodríguez-Kessler, P.L.
Clusters
DFT
ruthenium
silver
Química
title_short Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom
title_full Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom
title_fullStr Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom
title_full_unstemmed Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom
title_sort Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom
dc.creator.none.fl_str_mv Rodríguez-Kessler, P.L.
Rodríguez-Carrera, Salomón
Guevara Vela, José Manuel
Rocha-Rinza, Tomás
Orozco-Ic, Mesías
Olalde-López, David
Muñoz-Castro, A.
author Rodríguez-Kessler, P.L.
author_facet Rodríguez-Kessler, P.L.
Rodríguez-Carrera, Salomón
Guevara Vela, José Manuel
Rocha-Rinza, Tomás
Orozco-Ic, Mesías
Olalde-López, David
Muñoz-Castro, A.
author_role author
author2 Rodríguez-Carrera, Salomón
Guevara Vela, José Manuel
Rocha-Rinza, Tomás
Orozco-Ic, Mesías
Olalde-López, David
Muñoz-Castro, A.
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Química Física Aplicada
Facultad de Ciencias
dc.subject.none.fl_str_mv Clusters
DFT
ruthenium
silver
Química
topic Clusters
DFT
ruthenium
silver
Química
description The geometrical and stability properties of Ru-doped silver clusters (AgnRu with n = 1–13) are investigated by density functional theory (DFT) calculations. The results show that the Ru dopant adopts central positions in the lowest-energy structures of AgnRu clusters. The most stable structures found are planar and curved for n = 3–6, while for n = 6 onward the structures follow a pentagonal growth pattern. Interestingly for n = 10, we found a cage structure with fulfills the 18 electron rule. The relative stability of the clusters is further evaluated through energetic parameters such as ionization energy, electron affinity, second order energy difference and HOMO–LUMO gap. The results show that the most stable structures in this series are Ag3Ru, Ag6Ru and Ag10Ru, as supported by electronic structure analyses. The plausible formation of the Ag10Ru cluster as a superatomic species is rationalized with 1.64 eV of HOMO–LUMO gap and 6.23 eV of adiabatic ionization energy
publishDate 2025
dc.date.none.fl_str_mv 2025
2025-01-01
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/716455
https://dx.doi.org/10.1016/j.ica.2024.122349
url http://hdl.handle.net/10486/716455
https://dx.doi.org/10.1016/j.ica.2024.122349
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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