A theoretical study of the clusters isomers of phosphorus clusters P-11, P-11(+) and P-11(-)

Seventeen structures of P-11, thirteen structures of P-11(+) and eighteen o f P-11(-) were acquired with molecular graphics and optimizations were carr ied out with molecular mechanics, PM3 semi-empirical and B3LYP DFT calculat ions. According to total energies, the most stable isomers have been predic ted. A cationic cluster prefers to adopt structures with four-fold coordina ted 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 P-8, especially for the formation of the most stab le isomers; the cuneane P-8 should be considered as an important candidate for the construction of larger clusters. The planar pentagonal unit has bee n found to be a common substructure in the isomers.