Theoretical Calculations for the Models of Phosphorus Clusters P10

Twenty-six P10 models were acquired with molecular graphics and then carried out the optimizations with molecular mechanics,PM3 semi-empirical and ab intio calculations.The phosphourus atoms could be in one-fold,two-fold,three-fold and four-fold in these models.Most of models are designed by adding one or two atoms in the P8 and P9 clusters.Fifteen models having local minimum on the potential-energy surface are showed.Eleven models(the saddle point or the transitive state)having negative eigenvalue also be displayed.From comparing the total energies of the different models,the structures derived from the tetrahedral P4 by connecting P2 with four single bonds are favor in the total energy.Many models can be derived from cuneane P8 by adding two two-fold atoms,one of them is quite stable also.The tetrahedral P4 and the cuneane P8 Play the important roles in the compositions of the large phosphorus clusters.A special structure containing two one-fold atoms,two triple bond (1.95 ),was obtained after geometry optimization.The total energies of negative eigenvalue are normally higher than the local minimum.