Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P10(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.
|Original language||English (US)|
|Journal||Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities|
|State||Published - 1996|
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