title: Revisiting the holo- and hemidirected structural transition within the [Pb(CO)n]2+ model series using first-principles molecular dynamics.
abstract: In this article, we resort to first-principles molecular dynamic simulations to examine the thermal effects on the structure of [Pb(CO)(n)](2+) complexes. Values of n are chosen to sample structures where hemidirected (n = 2, 4 and 6) or holodirected (n = 7 and 8) structures are found when using static approaches. In all cases, highly flexible structures are observed. In particular, hemidirectional distortions are characterized using geometrical and topological analysis. The octacarbonyl complex exhibits the decoordination of one of its carbonyl ligands at 300 K.
authors.affiliation: Université Pierre et Marie Curie-Paris 6, Laboratoire de Chimie Théorique, UMR 7616, CC 137, 4 place Jussieu, F-75252 Paris Cedex 05, France.
authors.forename: Christophe
authors.initials: C
authors.lastname: Gourlaouen
authors.forename: Olivier
authors.initials: O
authors.lastname: Parisel
authors.forename: Hélène
authors.initials: H
authors.lastname: Gérard