Structural, electronic and magnetic properties of Pn+1 and FePn (n=1-14) clusters

Publication date: Available online 28 October 2017 Source:Computational and Theoretical Chemistry Author(s): S. Mahtout, N. Amatousse, F. Rabilloud Density functional theory calculations have been performed to study the geometrical structures, relative stabilities, electronic and magnetic properties of Pn+1 and FePn clusters in the range of n = 1 to 14 atoms. The search of the lowest-energy isomers has been performed by considering lots of structures for each clusters sizes. The putative geometries show that the frameworks of the lowest-energy isomers are three-dimensional structures and Fe atom tends to be located at an endohedral position from size n = 7. The growth pattern behaviors and relative stabilities are analyzed from the binding energies, second-order difference of energies, and HOMO-LUMO energy gaps. Doping with Fe atom enhances the stability of the Pn clusters. The HOMO-LUMO gaps are significantly affected after the introducing of a Fe atom into a phosphorus cluster. The vertical ionization potential (VIP), vertical electron affinity (VEA) and chemical hardness (η) are also calculated and discussed. The total spin magnetic moment analyses show that Fe atom can enhance dramatically the magnetic moment of the host cluster, but in some cases the magnetic moment is fully quenched. The total and partial density of states of clusters are discussed to understand the origin of these peculiar magnetic properties. Graphical abstract

Source: Computational and Theoretical Chemistry - October 28, 2017 Category: Chemistry Source Type: research