Chemical reactivity descriptors applied to the problem of finding optimal doping positions of small metal clusters

Carlos Cardenas
University of Chile

So-called density-functional chemical reactivity descriptors1,2 are response functions of
the ground state energy of an electronic system with respect to perturbations in the
number of electrons and the external potential. As the difference between molecules in
their ground state is only the number of electrons and the type and position of the nuclei
(external potential), this response function can in principle be used to predict optimal
modifications of a reference molecule. By optimal modifications I mean those changes in
the number of electrons and external potential that yield to stable products. In this short
talk I shall present preliminary results on how the molecular electrostatic potential and
the Fukui potential2,3 can be used to find the optimal position of doping of few small
metal clusters.


1 P. Geerlings, F. De Proft, and W. Langenaeker, Chemical Reviews 103, 1793
(2003); P. W. Ayers and R. G. Parr, Journal of the American Chemical Society
123, 2007 (2001).
2 P. W. Ayers and R. G. Parr, Journal of the American Chemical Society 122, 2010
(2000).
3 C. Cardenas, W. Tiznado, P. W. Ayers, and P. Fuentealba, The Journal of
Physical Chemistry A 115 (11), 2325 (2011); P. W. Ayers and M. Levy,
Theoretical Chemistry Accounts 103, 353 (2000).


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