title: A density-functional study of the structures and electronic properties of neutral, anionic, and endohedrally doped In(x)P(x) clusters.
abstract: We report extensive ab initio calculations of the structures, binding energies, and magnetic moments of In(x)P(x) and In(x)P(x) (-) clusters (x=1-15) using a density-functional method that employs linear combinations of pseudoatomic orbitals as basis sets, nonlocal norm-conserving pseudopotentials, and the generalized gradient approximation for exchange and correlation. Our results, which are compared with those obtained previously for some of these clusters by means of all-electron calculations, show that hollow cages with alternating In-P bonds are energetically preferred over other structures for both the neutral and anionic species within the range x=6-15. We also consider the endohedrally doped X@In(10)P(10) (X=Cr,Mn,Fe,Co) and Ti@In(x)P(x) (x=7-12) clusters. Our results show that, except for Ti@In(7)P(7) and Ti@In(8)P(8), the transition metal atoms preserve their atomic spin magnetic moments when encapsulated in the InP cages, instead of suffering either a spin crossover or a spin quenching due to hybridization effects. We also show that the stabilities of some empty and doped InP cages can be explained on the basis of the jellium model.
authors.affiliation: Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
authors.forename: R C
authors.initials: RC
authors.lastname: Longo
authors.forename: J
authors.initials: J
authors.lastname: Carrete
authors.forename: F
authors.initials: F
authors.lastname: Aguilera-Granja
authors.forename: A
authors.initials: A
authors.lastname: Vega
authors.forename: L J
authors.initials: LJ
authors.lastname: Gallego