Magnetic properties of Pd atomic clusters from different theoretical approaches

• Published in: The European physical journal. D, Atomic, molecular, and optical physics Vol. 44; no. 1; pp. 125 - 131
• Main Authors: AGUILERA-GRANJA, F, VEGA, A, ROGAN, J, ORELLANA, W, GARCIA, G
• Format: Journal Article
• Language: English
• Published: Les Ulis Springer 01-07-2007; Bologna Società italiana di fisica; Berlin EDP sciences; Springer Nature B.V
• Subjects: Ab initio calculations; Atomic and molecular clusters; Atomic and molecular physics; Atomic clusters; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Comparative studies; Coordination compounds; Density-functional theory; Electronic and magnetic properties of clusters; Electronic structure; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Magnetic properties; Physics; Pseudopotential model; Studies of special atoms, molecules and their ions; clusters; Transition metals; Electronic structure; Inorganic compounds; Transition elements; Pseudopotential; Theoretical study; Density functional method; Ab initio calculations; Metal clusters; Comparative study; Atomic clusters; Magnetic properties
• ISSN: 1434-6060; 1434-6079
• DOI: 10.1140/epjd/e2007-00174-9

We report a comparative study of the magnetic properties of free-standing PdN clusters (2 ≤N ≤21) obtained through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical Tight-Binding (TB) model and an ab-initio DFT pseudopotential model. Conclusions are drawn about the reliability of the TB model for the investigation of the electronic structure and magnetic properties of such complex 4d Transition Metals (TM) systems and we compare the results with previous systematic DFT calculations and comment on some available experiments in the literature.