P_6团簇结构与稳定性的理论研究

采用量子化学HF,B3LYP和MP2方法,选用6-31G*,6-311G*,cc-pVDZ和cc-pVTZ基组,对P6团簇的8种异构体进行了优化,并对它们的几何构型、稳定性、电子结构和振动频率进行了讨论,比较P6团簇各种异构体的稳定性以及导电性.研究表明:根据异构体的相对能量,P6异构体最稳定的构型c具有C2v对称性,而最不稳定的构型h具有D3h对称性,不同方法和基组所得到的稳定性大小基本一致,并且得到结构g的导电性最好.

Theoretical study on structure and stability of P_6 clusters

Based on HartreeFock(HF),B3LYP of density functional theory(DFT) and second order perturbation theory MP2 method with basis set of 6-31G*,6-311G*,cc-pVDZ and cc-pVTZ,we studied eight kinds of P6 clusters and discussed the geometries,stabilities,electronic structures and vibrational frequencies of the isomers.Then we compared the stabilities and the electrical conductivities of P6 isomers.The results indicate that the most stable c is C2v group,and the most unstable h is D3h group by comparing the relative energies of different isomers,the stability for P6 isomers derived by every methods at every levels is almost consistent,and we also find the g has the best electrical conductivity.