Structure of phosphorus clusters using simulated annealing. II. P9, P1, P11, anions P2−4, P2−10, P3−11, and cations P+n to n=11

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Abstract
Previous calculations on the structures of isomers of phosphorus clusters P2 to P8 [density functional calculations with simulated annealing (SA), J. Chem. Phys. 9 2, 6710 (1990)] have been extended to P9, P10, and P11. The tendency of phosphorus to form tubular structures is already evident in clusters of this size. We have also performed calculations on additional isomers of the hexamer P6, positive ions up to P+11, and the P2−4, P2−10, and P3−11 anions. Ionization energies agree well with available measurements [P1 to P4] and show trends that can be correlated with the structures and the measured relative abundances of the ions. The calculated structure of P3−11 agrees very well with x‐ray diffraction data, and we observe isomerization in P9 resulting from charge transfer. A simplified SA scheme using a linear combination of atomic orbitals (LCAO) has been used to aid the analysis of the results.