Abstract
The cations and anions of P 5, P 7 and P 9 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 P 5, P 7, P 9 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 P 4 and cuneane P 8 are common components of the clusters and can be considered as important units for the construction of large clusters.
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