title: Large orbital magnetic moment in Pt₁₃ clusters.
abstract: We present an extensive study of Pt₁₃ clusters embedded in a Na-Y zeolite, by comparing calculations for isolated clusters to experimental data. We perform structural refinements for various geometries involving the isolated clusters and calculate the corresponding x-ray absorption and magnetic circular dichroism spectra, from the joint perspective of pseudopotential plane wave calculations and real space multiple scattering theory. Taking into account the spin-orbit coupling significantly improves the previous scalar relativistic predictions of magnetic properties. The ensemble of embedded Pt₁₃ is found to be dominated by a non-magnetic cuboctahedral geometry. One of the implications is that the ground state of Pt₁₃ clusters in the zeolite environment is different from that of isolated particles. We investigate several isomers that yield a magnetic signature. Furthermore, their abundance was estimated by direct comparison with experiment. We found that one third of the magnetic moment of Pt₁₃ comes from the orbital contribution, in agreement with the experimental value. We therefore provide theoretical proof of the extraordinary orbital magnetization in Pt13 clusters.
authors.forename: O
authors.initials: O
authors.lastname: Bunău
authors.forename: J
authors.initials: J
authors.lastname: Bartolomé
authors.forename: F
authors.initials: F
authors.lastname: Bartolomé
authors.forename: L-M
authors.initials: LM
authors.lastname: Garcia
mesh_terms: D060328:Magnetic Phenomena; D008958:Models, Molecular; D008968:Molecular Conformation; D010984:Platinum / Q000737:chemistry*
chemical_list: D010984:Platinum