A density-functional study of the structures and electronic properties of neutral, anionic, and endohedrally doped Inx Px clusters Article uri icon

abstract

  • We report extensive ab initio calculations of the structures, binding energies, and magnetic moments of Inx Px and In x Px- 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%40 In10 P10 (X=Cr,Mn,Fe,Co) and Ti%40 Inx Px (x=7-12) clusters. Our results show that, except for Ti%40 In 7 P7 and Ti%40 In8 P8, 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. © 2009 American Institute of Physics.
  • We report extensive ab initio calculations of the structures, binding energies, and magnetic moments of Inx Px and In x Px- 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@ In10 P10 (X=Cr,Mn,Fe,Co) and Ti@ Inx Px (x=7-12) clusters. Our results show that, except for Ti@ In 7 P7 and Ti@ In8 P8, 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. © 2009 American Institute of Physics.

publication date

  • 2009-01-01