A density-functional study of the structures and electronic properties of neutral, anionic, and endohedrally doped InxPx clusters

作者：Longo R C^*; Carrete J; Aguilera Granja F; Vega A; Gallego L J

来源：Journal of Chemical Physics, 2009, 131(7): 074504.

DOI：10.1063/1.3206844

• ab initio calculations
• atomic clusters
• binding energy
• chromium
• cobalt
• density functional theory
• III-V semiconductors
• indium compounds
• iron
• magnetic moments
• manganese
• pseudopotential methods
• titanium

We report extensive ab initio calculations of the structures, binding energies, and magnetic moments of InxPx and InxPx- 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@In10P10 (X=Cr,Mn,Fe,Co) and Ti@InxPx (x=7-12) clusters. Our results show that, except for Ti@In7P7 and Ti@In8P8, 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.

• 出版日期2009-8-21