摘要
利用含有电子相关效应校正的密度泛函理论DFT中的B3LYP方法,选择LANL2DZZ双ξ基组,并考虑极化函数,对TiP+2,TiP+4;,Ti2P+4二元团簇各种可能存在的几何构型及电子结构进行了密度泛函理论研究,得到了TimP+n二元团簇的最稳定构型,其中TiP+2的最稳定构型为具有C2v对称性的三角形,TiP+4的最稳定构型亦具有C2v对称性,Ti2P+4的最稳定构型为具有D2d对称性的共边双四面体,所得构型很好地说明了激光光解的实验结果.
The possible geometrical structures and relative stability of titanium - phosphorus binary clusters of TiP2+, TiP4+ and Ti2P4+ are explored by means of density functional theory (DFF) quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. The results show that the most stable structures of TiP2+, TiP4+ and Ti2P4+ belong to the C-2v, C-2v and D-2d point group respectively. Our forecast to the properties of the clusters is in good agreement with the experimental results.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2001年第8期1190-1195,共6页
Acta Chimica Sinica
基金
国家自然科学基金
