A theoretical study of the isomers of phosphorus clusters P₁₁, P₁₁₊ and P_11-

Seventeen structures of P₁₁, thirteen structures of P₁₁+ and eighteen of P₁₁- were acquired with molecular graphics and optimizations were carried out with molecular mechanics, PM3 semi-empirical and B3LYP DFT calculations. According to total energies, the most stable isomers have been predicted. A cationic cluster prefers to adopt structures with four-fold coordinated atom(s). There is at least one two-fold atom in each of the models, and none of the structures is with all atoms in three-fold mode. Many isomers are derived from cuneane P₈, especially for the formation of the most stable isomers; the cuneane P₈ should be considered as an important candidate for the construction of larger clusters. The planar pentagonal unit has been found to be a common substructure in the isomers.