Physical Sciences and Mathematics Commons^™

Stabilizing Carbon-Lithium Stars, Nancy Perez-Peralta, Maryel Contreras, William Tiznado, John Stewart, Kelling J. Donald, Gabriel Merino

Chemistry Faculty Publications

We have explored in silico the potential energy surfaces of the C₅Li_n^n-6 (n = 5, 6, and 7) clusters using the Gradient Embedded Genetic Algorithm (GEGA) and other computational strategies. The most stable forms of C₅Li_5-^- and C₅Li₆ are two carbon chains linked by two lithium atoms in a persistent seven membered ring capped by two Li atoms. The other Li atoms are arrayed on the edge of the seven membered ring. In contrast, the global minimum structure for C₅Li₇⁺ is a bicapped star …