title: Quantum-mechanical calculations on molecular substructures involved in nanosystems.
abstract: In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and vibrational spectra computations; (c) quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d) construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes. The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules.
authors.affiliation: Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, Bydgoszcz 85-096, Poland.
authors.forename: Beata
authors.initials: B
authors.lastname: Szefler
authors.affiliation: Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Arany Janos street 11, Cluj-Napoca RO-400028, Romania. diudea@gmail.com.
authors.forename: Mircea V
authors.initials: MV
authors.lastname: Diudea
mesh_terms: D008958:Models, Molecular; D015394:Molecular Structure; D036103:Nanotechnology; D011789:Quantum Theory