title: Isomerization energy decomposition analysis for highly ionic systems: case study of starlike E5Li7(+) clusters.
abstract: The most stable forms of E(5)Li(7)(+) (E = Ge, Sn, and Pb) have been explored by means of a stochastic search of their potential-energy surfaces by using the gradient embedded genetic algorithm (GEGA). The preferred isomer of the Ge(5)Li(7)(+) ion is a slightly distorted analogue of the D(5h) three-dimensional seven-pointed starlike structure adopted by the lighter C(5)Li(7)(+) and Si(5)Li(7)(+) clusters. In contrast, the preferred structures for Sn(5)Li(7)(+) and Pb(5)Li(7)(+) are quite different. By starting from the starlike arrangement, corresponding lowest-energy structures are generated by migration of one of the E atoms out of the plane with the a corresponding rearrangement of the Li atoms. To understand these structural preferences, we propose a new energy decomposition analysis based on isomerizations (isomerization energy decomposition analysis (IEDA)), which enable us to extract energetic information from isomerization between structures, mainly from highly charged fragments.
authors.affiliation: Departamento de Química, Universidad de Guanajuato, Noria Alta s/n 36050 Guanajuato, Mexico.
authors.forename: Maryel
authors.initials: M
authors.lastname: Contreras
authors.forename: Edison
authors.initials: E
authors.lastname: Osorio
authors.forename: Franklin
authors.initials: F
authors.lastname: Ferraro
authors.forename: Gustavo
authors.initials: G
authors.lastname: Puga
authors.forename: Kelling J
authors.initials: KJ
authors.lastname: Donald
authors.forename: Jason G
authors.initials: JG
authors.lastname: Harrison
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
authors.forename: William
authors.initials: W
authors.lastname: Tiznado