A theoretical study on geometric structures and electronic properties of cluster ions TinPm+

Citation
K. Tan et al., A theoretical study on geometric structures and electronic properties of cluster ions TinPm+, CHEM J CH U, 20(4), 1999, pp. 598-602
Citations number
8
Categorie Soggetti
Chemistry
Journal title
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN journal
02510790 → ACNP
Volume
20
Issue
4
Year of publication
1999
Pages
598 - 602
Database
ISI
SICI code
0251-0790(199904)20:4<598:ATSOGS>2.0.ZU;2-1
Abstract
The cluster ions TinPm+ generated by laser plasma reaction have been studie d by using quantum chemistry ab initio method. The possible geometric struc tures were examined and optimized. For TiPm+, titanium atom tends to combin e with two phosphorus atoms to form planar systems, while TiP4+ and TiP6+ a re more stable than another. There is one growing helix for Ti2P4+-Ti2P8+, the number of phosphorus atoms between two titanium atoms grows from four t o eight, and these phosphorus take the shapes of tetrahedron, pentagon, oct ahedron or cube, etc. It is found that Ti3Pm+ and Ti4Pm+ in many titanium p hosphide are more stable.