Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

Blog Article

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 Rolling Machines 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 Tracksuit candidates to the status of real molecules.