The Generalized Hückel Rule – Electronic Structure of Carbon Nanocones
THEORETICAL CHEMISTRY AND COMPUTATIONAL MODELING
Duration: 5 months full-time internship
Latest starting date: 10/02/2023
Veronique Brumas firstname.lastname@example.org
Stefano Evangelisti email@example.com
This research master's degree project could be followed by a PhD
We recently investigated a particular class of carbon nanocones , and presented a generalized Hückel rule that predicts the character of their ground state based on simply the three topological indices that uniquely define them . Importantly, this rule applies to both flat and curved systems, encompassing a wide variety of known structures that do not satisfy the ``classic'' 4n+2 rule, such as Coronene, Corannulene and Kekulene. This rule was tested at the Hückel level of theory for a large number of systems, including structures that are convex, flat and with a saddle-like geometry, and at the CASSCF level for a selected representative subset of molecules. During this internship, we plan to investigate a series of structures that present a symmetry axis of order four, and are often characterized by an open-shell wave-function. In such a case, the use of multi-reference ab-initio methods is particularly recommended. For this reason, the investigation will be performed in particular at CAS-SCF and NEVPT-2 levels, by using the MOLPRO quantumchemistry package.
 see, for instance, M. Muñoz-Navia, J. DorantesDávila, M. Terrones, H. Terrones, Groundstate electronic structure of nanoscale carbon cones. Phys. Rev. B, 72, 235403 (2005).  Y. Apriliyanto, S. Battaglia, S. Evangelisti, N. Faginas-Lago, T. Leininger, A. Lombardi, The Electronic Structure of Carbon Nanocones, J. Phys. Chem. A, 125, 9819 (2021).
Areas of expertise:
Quantum Chemistry Fortran
Required skills for the internship:
Connaissances des logiciels de Chimie Quantique (MOLPRO, MOLCAS, ...)