A theoretical study on geometric structures and electronic properties of cluster ions TinPm+
- 化学化工－已发表论文 
The cluster ions TinPm+ generated by laser plasma reaction have been studied by using quantum chemistry ab initio method. The possible geometric structures were examined and optimized. For TiPm+, titanium atom tends to combine with two phosphorus atoms to form planar systems, while TiP4+ and TiP6+ are more stable than another. There is one growing helix for Ti2P4+-Ti2P8+, 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 Ti3Pm+ and Ti4Pm+ in many titanium phosphide are more stable.