The Hoffmann Group

Cornell University, Department of Chemistry and Chemical Biology

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Dr. Vanessa Labet Postdoctoral Associate (Curriculum Vitae) PhD, Université Joseph Fourier (Grenoble, France), 2009 Office: G44 Baker Laboratory Phone: (607) 255-0577 Email: val28(at)cornell.edu

Research Interests

The hypothesis was formulated a few years ago that group 14 hydrides, by “pre-compressing  hydrogen atoms, could be good candidates for high-temperature superconductors (PRL, 2004, 92, 187002). This led us to be interested in the behavior of silicon-hydrogen systems of stoichiometry SiH_x with x=4, 6, 8, 10, 12.

If searching for “metallic hydrogen” by design is highly appealing, the study of SiH_x under pressure is also important from a more fundamental point of view since it contributes to the construction of our chemical intuition of what is going on at high pressure.

Of course, one main aspect of this work is the precise study of the relation between geometrical structure and electronic properties. The structures studied are chosen according to 2 main approaches: some of them come from our chemical intuition; others result from the use of evolutionary algorithms. In both cases, the systems are modeled thanks to DFT methods and the use of plane waves.

The stoichiometry of SiH_x is intermediate between SiH₄ and pure hydrogen. Thus SiH_x can be seen as pure hydrogen perturbed by a small amount of Si atoms, or at the opposite as silane perturbed by a small amount of hydrogen. One of our objectives is to determine in what extent the structural and electronic properties of SiH_x reveal this idea. We are also interested in the influence of the hydrogen richness on phase transitions, as well as by the possibility for silicon atoms to activate the H-H bond of H₂ molecules.

Selected Publications

Labet, V.; Morell, C.; Toro-Labbé, A.; and Grand, A.; “Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanism.”Physical Chemistry Chemical Physics, 2010, 12, 4142-4151.

Morell, C., Labet, V.; Grand, A.; Ayers, P.W.; De Proft, F.; Geerlings, P.; Chermette, H.; “Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential.” Journal of Chemical Theory and Computation, 2009, 5, 2274-2283.

Labet,, V..; Morell, C.; Cadet, J.; Eriksson, L. A.; Grand, A.; “Hydrolytic Deamination of 5-Methylcytosine in Protic Medium: a Theoretical Study”, The Journal of Physical Chemistry A, 2009, 113, 2524-2533.

Labet,, V..; Morell, C.; Grand, A.; Toro-Labbé, A.; “Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis”, The Journal of Physical Chemistry A, 2008, 112, 11487-11494.

Labet,, V..; Morell, C.; Grand, A.; Cadet, J.; Cimino, P.; Barone, V.; “Formation of crosslinked adducts between guanine and thymine mediated by hydroxyl radical and oneelectron oxidation: a theoretical study”, Organic and Biomolecular Chemistry, 2008, 6, 3300-3305.

Created by Rob Berger and maintained by Vanessa Labet.