TY - JOUR
T1 - Global minimum Pt(13)M(20) (M = Ag, Au, Cu, Pd) dodecahedral core-shell clusters
AU - Borbón-González, Dora J
AU - Fortunelli, Alessandro
AU - Barcaro, Giovanni
AU - Sementa, Luca
AU - Johnston, Roy L
AU - Posada-Amarillas, Alvaro
PY - 2013/12/27
Y1 - 2013/12/27
N2 - 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.
AB - 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.
U2 - 10.1021/jp410079t
DO - 10.1021/jp410079t
M3 - Article
C2 - 24303915
SN - 1089-5639
VL - 117
SP - 14261
EP - 14266
JO - The Journal of Physical Chemistry A
JF - The Journal of Physical Chemistry A
IS - 51
ER -