A theoretical study for the isomers of neutral, cationic and anionic phosphorus clusters P5, P7, P9

The cations and anions of P5, P7 and P9 exhibit intensities of significance on the mass spectra of phosphorus clusters produced in direct laser vaporization. We have acquired in the total fifty isomers of P5, P7, P9 and their cations and anions by means of the B3LYP, DFT method. According to total energies, the most stable isomers have been predicted. A cationic cluster prefers to adopt structures with an atom(s) which is four-fold coordinated. The planar pentagon structure is a frequent sub-unit in the phosphorus clusters. Both tetrahedral P4 and cuneane P8 are common components of the clusters and can be considered as important units for the construction of large clusters.