Heavy periodane.
The potential energy surface of the hypothetical NaMgAlSiPSCl system (heavy periodane) is exhaustively analyzed via the gradient embedded genetic algorithm (GEGA) in combination with density functional theory (DFT) computations. The electronegativity differences among the elements in both the second and third rows of the periodic table indicate that low-energy heavy periodane structures are obtained when highly electronegative and electropositive elements are bound together, but the global minimum of the heavy periodane system is completely different to its second-row analog (LiBeBCNOF).
Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center, Donostia, Euskadi, Spain.
Jon M
JM
Azpiroz
Diego
D
Moreno
Alonso
A
Ramirez-Manzanares
Jesus M
JM
Ugalde
Miguel Angel
MA
Mendez-Rojas
Gabriel
G
Merino