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 phosphorus 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 tiansitive state） having negative eigenvalue also be displayed. From comparing the total eneries of the different models, the strutures 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 de geometry optimization. The total energies of negative eigenvalue are normally higher than the local minimum.