原子团簇离子Ti_nP_m^+的几何结构与电子性质研究  

A Theoretical Study on Geometric Structures and \=Electronic Properties of Cluster Ions Ti\-\{\%n\%\}P\++\-\{\%m\%\}

作　　者：谭凯[1] 林梦海[1] 吴玮[1] 郑兰荪[1] 张乾二[1] 

机构地区：[1]厦门大学化学系

出　　处：《高等学校化学学报》1999年第4期598-602,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金;国家教育部博士点基金

摘　　要：用量子化学ａｂｉｎｉｔｉｏ方法研究激光等离子体反应生成的ＴｉｎＰ＋ｍ簇离子，优化了其可能的几何构型．ＴｉＰ＋ｍ簇离子中，钛连接两个磷原子形成平面体系，ＴｉＰ＋４和ＴｉＰ＋６是较稳定构型．Ｔｉ２Ｐ＋４～Ｔｉ２Ｐ＋８呈现一条生长螺线，随着磷原子数目的增加，磷原子构型逐步从四边形和五边形过渡到八面体和立方体等．钛易与磷形成多钛磷化物，其中三钛。The cluster ions Ti\-\{\%n\%\}P\++\-\{\%m\%\} generated by laser plasma reaction have been studied by using quantum chemistry \%ab initio\% method. The possible geometric structures were examined and optimized. For TiP\++\-\{\%m\%\}, titanium atom tends to combine with two phosphorus atoms to form planar systems, while TiP\++\-4 and TiP\++\-6 are more stable than another. There is one growing helix for Ti\-2P\++\-4\_Ti\-2P\++\-8, the number of phosphorus atoms between two titanium atoms grows from four to eight, and these phosphorus take the shapes of tetrahedron, pentagon, octahedron or cube, etc. It is found that Ti\-3P\++\-\{\%m\%\} and Ti\-4P\++\-\{\%m\%\} in many titanium phosphide are more stable. \=

关 键 词：钛磷化物 团簇离子 等离子体反应 从头算 

分 类 号：O614.411[理学—无机化学] O613.62[理学—化学]