Quantum-mechanical calculations on molecular substructures involved in nanosystems

Beata Szefler; Mircea V Diudea

doi:10.3390/molecules191015468

Quantum-mechanical calculations on molecular substructures involved in nanosystems

Molecules. 2014 Sep 26;19(10):15468-506. doi: 10.3390/molecules191015468.

Authors

Beata Szefler¹, Mircea V Diudea²

Affiliations

¹ Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, Bydgoszcz 85-096, Poland.
² Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Arany Janos street 11, Cluj-Napoca RO-400028, Romania. diudea@gmail.com.

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.

Publication types

Research Support, Non-U.S. Gov't
Review

MeSH terms

Models, Molecular*
Molecular Structure*
Nanotechnology*
Quantum Theory*