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...
| Authors: | ; ; ; ; ; ; |
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| 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 |
| _version_ | 1878738591088115712 |
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| author | Rodríguez-Kessler, P.L. |
| 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 |
| author_browse | Guevara Vela, José Manuel Muñoz-Castro, A. Olalde-López, David Orozco-Ic, Mesías Rocha-Rinza, Tomás Rodríguez-Carrera, Salomón 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 |
| collection | Biblos-e Archivo. Repositorio Institucional de la UAM |
| 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 |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ES_b18bf5464a45dbd8b7cdc4f9e620bf2c |
| institution | Universidad Autónoma de Madrid |
| instname_str | Universidad Autónoma de Madrid |
| language | eng |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:repositorio.uam.es:10486/716455 |
| publishDate | 2025 |
| publishDateSort | 2025 |
| publisher | Elsevier |
| publisherStr | Elsevier |
| reponame_str | Biblos-e Archivo. Repositorio Institucional de la UAM |
| spelling | Structures and stabilities Ru-doped Agn (n = 1–13) clusters: Ag10Ru a 18-ve cluster superatom Rodríguez-Kessler, P.L. Rodríguez-Carrera, Salomón Guevara Vela, José Manuel Rocha-Rinza, Tomás Orozco-Ic, Mesías Olalde-López, David Muñoz-Castro, A. Clusters DFT ruthenium silver Química 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 IPICyT'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). Elsevier http://hdl.handle.net/10486/716455 https://dx.doi.org/10.1016/j.ica.2024.122349 |
| 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 | 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_short | 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 |
| topic | Clusters DFT ruthenium silver Química |
| topic_facet | Clusters DFT ruthenium silver Química |
| url | http://hdl.handle.net/10486/716455 https://dx.doi.org/10.1016/j.ica.2024.122349 |