Phosphorus, cobalt-phosphorus, and nickel-phosphorus clusters: Growth behavior, electronic, and magnetic properties

The equilibrium geometries, and electronic and magnetic properties of phosphorus, cobalt-phosphorus, and nickel-phosphorus (Pn+1, CoPn, and NiPn, n = 1-24) clusters have been investigated by using first principle calculations. The doping with cobalt or nickel atom favors the endohedral structures in which the metal atom is encapsulated inside the phosphorus framework, while geometrical structures are metal-dependent. The growth pattern behaviors and stabilities are examined from the binding energies, the second-order energy differences, and the HOMO-LUMO gaps. The doping with Co or Ni atom contributes to strengthening the stability of the phosphorus frame with a marked improvement in the case of Ni atom. The total spin magnetic moment is enhanced with doping with Co atom. In contrast, the magnetic moment is quenched in the case of NiPn. Vertical electron affinities and ionization potentials are also reported and discussed.

Automated summary

The equilibrium geometries, electronic and magnetic properties of phosphorus, cobalt-phosphorus, and nickel-phosphorus clusters were studied using first principle calculations. Doping with cobalt or nickel atom preferred endohedral structures, while the geometric structures were dependent on the metal atom. The growth pattern behaviors and stabilities were examined using binding energies, second-order energy differences, and HOMO-LUMO gaps. Doping with Co or Ni atom improved the stability of the phosphorus framework, with Ni atom showing significant improvement. Co atom doping enhanced the total spin magnetic moment, while the magnetic moment was quenched in the case of NiPn. Vertical electron affinities and ionization potentials were also discussed.