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Your search keyword '"Martínez-Guajardo, Gerardo"' showing total 4 results
Start Over Author "Martínez-Guajardo, Gerardo" Journal chemistry - a european journal
4 results on '"Martínez-Guajardo, Gerardo"'

1. Bonding and Mobility of Alkali Metals in Helicenes

Author

Barroso, Jorge, primary, Murillo, Fernando, additional, Martínez-Guajardo, Gerardo, additional, Ortíz-Chi, Filiberto, additional, Pan, Sudip, additional, Fernández-Herrera, María A., additional, and Merino, Gabriel, additional

Published
2018
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4. Re-examination of the C6Li6 Structure: To Be, or not To Be Symmetric.

Author

Moreno, Diego, Martínez‐Guajardo, Gerardo, Díaz‐Celaya, Andrés, Mercero, José M., de Coss, Romeo, Perez‐Peralta, Nancy, and Merino, Gabriel

Subjects
*POTENTIAL energy surfaces, *PHYSIOLOGICAL effects of lithium, *DISSOCIATION (Chemistry), *DENSITY functionals, *MOLECULAR structure of isomers
Abstract

The potential energy surface of C6Li6 was re-examined and a new non-symmetric global minimum was found. The new structure can be described as three C22− fragments strongly aggregated through lithium bridges. At high temperatures, fluxionality is perceived instead of dissociation. At 600 and 900 K, the BOMD simulations show that the lithium mobility is high, indicating that the cluster behaves in a liquid-like manner (BOMD=Born-Oppenheimer molecular dynamics). [ABSTRACT FROM AUTHOR]

Published
2013
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