title: Bonding, aromaticity, and structure of trigonal dianion metal clusters.
abstract: Various isomers of the trigonal dianion metal clusters, X(3)(2-), X = Be, Mg, Ca, and their mono- and disodium complexes are optimized at the B3LYP/6-311+G(d) level. Different conceptual density functional theory based reactivity descriptors as well as the induced magnetic field values are calculated to understand the stability and aromaticity of these systems. Possibility of bond stretch isomerism is explored. Genetic algorithm results lend additional insights into the structures of these isomers.
authors.affiliation: Department of Chemistry and Center for Theoretical Studies, IIT Kharagpur, Kharagpur 721 302, India.
authors.forename: Santanab
authors.initials: S
authors.lastname: Giri
authors.forename: Debesh Ranjan
authors.initials: DR
authors.lastname: Roy
authors.forename: Soma
authors.initials: S
authors.lastname: Duley
authors.forename: Arindam
authors.initials: A
authors.lastname: Chakraborty
authors.forename: Ramakrishnan
authors.initials: R
authors.lastname: Parthasarathi
authors.forename: Munusamy
authors.initials: M
authors.lastname: Elango
authors.forename: Ramadoss
authors.initials: R
authors.lastname: Vijayaraj
authors.forename: Venkatesan
authors.initials: V
authors.lastname: Subramanian
authors.forename: Rafael
authors.initials: R
authors.lastname: Islas
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
authors.forename: Pratim Kumar
authors.initials: PK
authors.lastname: Chattaraj