Global minimum Pt(13)M(20) (M = Ag, Au, Cu, Pd) dodecahedral core-shell clusters
Research output: Contribution to journal › Article › peer-review
Colleges, School and Institutes
- Departamento de Matemáticas, Universidad de Sonora , Blvd. Luis Encinas & Rosales, 83000 Hermosillo, Sonora, México.
In this work, we report finding dodecahedral core-shell structures as the putative global minima of Pt13M20 (M = Ag, Au, Cu, Pd) clusters by using the basin hopping method and the many-body Gupta model potential to model interatomic interactions. These nanoparticles consist of an icosahedral 13-atom platinum core encapsulated by a 20 metal-atom shell exhibiting a dodecahedral geometry (and Ih symmetry). The interaction between the icosahedral platinum core and the dodecahedral shell is analyzed in terms of the increase in volume of the icosahedral core, and the strength and stickiness of M-Pt and M-M interactions. Low-lying metastable isomers are also obtained. Local relaxations at the DFT level are performed to verify the energetic ordering and stability of the structures predicted by the Gupta potential finding that dodecahedral core-shell structures are indeed the putative global minima for Pt13Ag20 and Pt13Pd20, whereas decahedral structures are obtained as the minimum energy configurations for Pt13Au20 and Pt13Cu20 clusters.
|Number of pages||6|
|Journal||The Journal of Physical Chemistry A|
|Publication status||Published - 27 Dec 2013|