Low energy isomers of Phosphorus clusters

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

tetrahedron energetically lower by 2.88 eV
bond length of terahedron in good agreement with experiment (experiment value: 4.20 bohr)
planar isomer only becomes instable above 500 K

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

Jahn-Teller distorted structure lower by 1.62 eV
cube structure higher in energy than 2 separated tetrahedral P₄-clusters

References

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

Last modified: Mar 31, 2004

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