The Generalized Hückel Rule – Electronic Structure of Carbon Nanocones
THEORETICAL CHEMISTRY AND COMPUTATIONAL MODELING
Duration: 5 months full-time internship
Latest starting date: 10/02/2022
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, the student will investigate at ab initio level a representative sample of these species, and study their electronic structure and the equilibrium geometry. In particular, the focus will be on how the electronic-structure nature is related to the geometric features of the system. The study will be performed at HF, CAS-SCF, and CC-SD(T) levels by using the MOLPRO quantum chemistrypackage.
 M. Muñoz-Navia, J. Dorantes-Dávila, M. Terrones, H. Terrones, Ground-state 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, in press.
Areas of expertise:
Quantum Chemistry Fortran
Required skills for the internship:
Connaissances des logiciels de Chimie Quantique (MOLPRO, MOLCAS, ...)