On the structure and electronic properties of Pt<subscript>n</subscript> clusters: new most stable structures for n = 16–17.
In: Physical Chemistry Chemical Physics (PCCP), Jg. 25 (2023-11-14), Heft 42, S. 28835-28840
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Zugriff:
The lowest energy structures and electronic properties of Pt n clusters up to n = 17 are investigated by using a genetic algorithm in combination with density functional theory calculations. There are several putative global minimum structures for platinum clusters which have been reported by using different approaches, but a comprehensive study for n = 15–17 has not been carried out so far. Herein, we perform a consensus using GGA (PBE), meta-GGA (TPSS) and hybrid (B3PW91, PBE0, PBEh-3c, M06-L) functionals in conjunction with the Def2-TZVP basis set. New most stable structures are found for Pt 16 and Pt 17 , which are slightly lower in energy than the previously reported global minima. Molecular dynamics simulations show that the clusters are rigid at room temperature. We analyze the structural, electronic, energy and vibrational data of the investigated clusters in detail. [ABSTRACT FROM AUTHOR]
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Titel: |
On the structure and electronic properties of Pt<subscript>n</subscript> clusters: new most stable structures for n = 16–17.
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Autor/in / Beteiligte Person: | Guevara-Vela, José Manuel ; Rocha-Rinza, Tomás ; Rodríguez-Kessler, Peter L. ; Muñoz-Castro, Alvaro |
Zeitschrift: | Physical Chemistry Chemical Physics (PCCP), Jg. 25 (2023-11-14), Heft 42, S. 28835-28840 |
Veröffentlichung: | 2023 |
Medientyp: | academicJournal |
ISSN: | 1463-9076 (print) |
DOI: | 10.1039/d3cp04455f |
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