原子团簇P_6和P_8同分异构的从头算研究  

Ab Initio Study for Phosphorus Clusters P_6 and P_8 Isomers

作　　者：陈明旦[1] 邱志金[1] 李基涛[1] 罗海彬[1] 黄荣彬[1] 郑兰荪[1] 

机构地区：[1]固体表面物理化学国家重点实验室,厦门大学化学系福建厦门361005

出　　处：《厦门大学学报（自然科学版）》2000年第4期473-480,共8页Journal of Xiamen University：Natural Science

基　　金：国家自然科学基金;国家自然科学基金资助项目!(29573117)

摘　　要：使用分子图形学方法设计出１４种Ｐ６和２４种Ｐ８可能的结构，并对其进行了分子力学、ＰＭ３半经验量子化学和Ｇａｕｓｓｉａｎ ９８从头算优化和频率计算．在磷原子团簇模型设计中，原子采用一、二、三或四配位．从各异构体的比较可得知，最稳定的Ｐ６是由正四面体Ｐ４派生出的结构，楔状结构Ｐ８总能量最低．四面体Ｐ４和楔状结构Ｐ８是设计磷原子团簇模型的重要的候选子结构，磷原子团簇可使用单原子加和的方式逐步形成原子数目更大的团簇．中性偶数磷原子团簇的存在着五员平面环的子结构，但很少有平面六员环的子结构存在．Fourteen P6 and twenty-four P8 isomers were proposed with molecular graphics and then optimized with molecular mechanics, PM3 semi--empirical and ab initio calculations (including frequency calculation). In the disigned models, the phosphorus atoms could be in one-fold, two-fold, three-fold or four-fold coordination. By comparison of the total energies of the different structures, the most stable P6 is derived from tetrahedral P4 by adding two two-fold atoms and cueane P8 has the lowest energy. The structures derived from the most stable P4 and cueane P8 are the important candidates in designing phosphorous clusters models. The small phosphorus clusters may be enlarged by the adding of an atom stepwise. Five member planerring are favor rather than six member planer ring in the phosphorous clusters.

关 键 词：磷原子团簇 同分异构体 P6 P8 分子力学 从头算 

分 类 号：O613.62[理学—无机化学]