Topological Approaches to Intermolecular Interactions

26-28 June 2013 - Paris

Workshop on "Topological approaches to intermolecular interactions"

Decay rate of delocalization indices: towards a real space image of the insulating or metallic character of a material

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Real space theories of the chemical bond have come of age, and are now grouped together under the umbrella name of Quantum Chemical Topology (QCT) [1], as originally proposed by Paul Popelier. Most of what is known in chemical bonding has been successfully reformulated using QCT techniques, that provide a wealth of quantities which are invariant under general orbital transformations. However, there is still no clear indication of what type of real space quantities, if any, might be used to discriminate between metals and insulators, in spite of several initial proposals, like those of Gatti and Silvi, or Contreras et. al. Recently, Baranov and Kohout have proposed that localization or delocalization indices might hold the clue [4]. However, their unrestricted Kohn-Sham approach is not devoid of possible criticisms. Here we address the problem from a molecular point of view, examining the analytic behavior of localization and delocalization indices in analytically solvable models and pointing towards the rate of decay of these quantities as a possible measure of long-range (metallic-like) or short-range (insulating-like) electron delocalization in materials [5].

[1] Paul L. A. Popelier, Struct. Bond. 2005, 115, 1.
[2] B. Silvi, C. Gatti, J. Phys. Chem. A, 2000, 104.
[3] J. Contreras-García, A. Martín Pendás, J. M. Recio, B. Silvi , J. Chem. Theory Comput. , 2009, 5, 164.
[4] A. Baranov, M. Kohout, Acta Cryst. A 2011, 67, C115.
[5] A. Martín Pendás, in preparation.

Speaker(s) : Ángel Martín Pendás, Universidad de Oviedo. Spain
Public : Tous
Date : June 26 2013
Place : Paris