Topological lattice descriptors of graphene sheets with fullerene-like nanostruct

Iglesias-Groth, S.; Ori, O.; Cataldo, F.
Referencia bibliográfica

MOLECULAR SIMULATION, volume 36, 341, pp.13

Fecha de publicación:
3
2010
Número de autores
3
Número de autores del IAC
1
Número de citas
0
Número de citas referidas
0
Descripción
Polynomial behaviour of the Wiener index for infinite chemical graphs is subject here to a generalisation to structures with topological dimensionality d(T) > 1. This allows a pure topological analysis of relative chemical stability of graphite lattice portions and fullerene fragments (nanocones) built around a pentagonal face. The Wiener index of the graph acts as a lattice topological potential subject to a minimum principle that is able to discriminate topological structures made of hexagons with different connectivity. A new indicator of graph topological efficiency has been applied in the infinite lattice limit to allow a complete ranking of graph chemical stability. A certain grade of reactivity of the pentagonal ring at the centre of nanocones is also predicted. Our considerations are mainly performed in the dual topological space.