1. Designing 3-D molecular stars
- Author
-
Tiznado, William, Perez-Peralta, Nancy, Islas, Rafael, Toro-Labbe, Alejandro, Ugalde, Jesus M., and Merino, Gabriel
- Subjects
Ligands -- Chemical properties ,Ligands -- Thermal properties ,Lithium alloys -- Chemical properties ,Lithium alloys -- Thermal properties ,Pauli exclusion principle -- Analysis ,Silicon alloys -- Chemical properties ,Silicon alloys -- Structure ,Chemistry - Abstract
The potential energy surfaces of the [Si.sub.5][Li.sub.n.sup.5-6] (n = 5?7) systems were explored in detail to find feasible way to design three-dimensional star-like silicon structures using the appropriate ligands. The calculation results revealed that the important contribution of ionic character of the Si-Li interactions to induce the formation of a bridged structure and the contribution of reduction of the Pauli repulsion and the maximization of the orbital towards formation of star-like structure.
- Published
- 2009