Topological modeling of 1-Pentagon carbon nanocones – topological efficiency and magic sizes

Abstract

In this article topological modeling techniques have been applied to the study of one pentagon carbon nanocones (apical angle 19°) to derive important results about preferred sizes and chemical reactivity. This theoretical model looks to the nanocone just like a 3-connected graph and considers the topological efficiency (or topological roundness) of such a system as the longrange topological potential whose local minima correspond to magic sizes of the nanocone with high probability of formation. This study moreover shows that topology alone can determine a migration of the stable regions of the nanocone along the nanocone itself, leaving in such a way the apical pentagon in a topologically reactive status. This study expands and systematizes previous works on the same subject.

Topological Indices and f-Polynomials on Some Graph Products

“…These two indexes are very useful in mathematical chemistry and so, they have been extensively studied, see [10][11][12][13] and the references therein. Further development of Zagreb-type indices deals with the applications to more complex chemical objects, e.g., large carbon-based species with regular structures such as polycyclic aromatic hydrocarbons [14] and carbon nanostructures [15].…”

Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetry

“…The topological approach associated with the analysis of the molecular graphs and subsequent calculations of the topological descriptors has become an efficient method to study relative stability trends within the series of fullerene isomers (see [29] and references therein). Previous works exploited Wiener index and topological roundness parameters to study C 60 [30], C 28 [31], C 66 [32], C 76 [33], and C 84 fullerene isomers [34,35], as well as nanocones [36]; and to monitor the Stone-Wales transformations of the giant C 240 fullerene [37]. Thus, the approach works well in the case of diverse nanostructures containing 5-, 6-, 7-, and other cycles that make up their skeletons [30][31][32][33][34][35][36][37].…”

Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation

“…Their surface topology comprises regular hexagonal sp 2 carbon rings and 1-5 pentagonal rings concentrated near the apex [56][57][58][59]. CNCs were synthesised by accident in 1995 in the so-called Kvaerner Carbon Black & H 2 process, which decomposes hydrocarbons directly into carbon and H 2 [60,61]. The process under certain conditions produces a carbon material composed of microstructures, which are approximately 80% flat carbon disks, 5-15% cones with five different apex angles and 5-15% soot [62,63].…”