Low energy isomers of Phosphorus clusters

Low energy isomers of Phosphorus clusters

Density functional calculations on basis of Car-Parrinello technique [1], normconserving pseudopotentials (in the BHS form [2]) and local density approximation (in the VWN parameterization [3]).

I) P4-Isomers

a) Planar structure: E0=-26.390 hartree

p_4 planar

b) Tetrahedral structure: E0=-26.496 hartree

p_4 tetrahedral

II) P8-Isomers

a) Symmetric structure: E0=-52.935 hartree

p_8 cube

b) Jahn-Teller distorted structure: E0=-52.994 hartree

p_8 ground state


  1. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
  2. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
  3. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).

Last modified: Mar 31, 2004