• 文献标题:   Topological lattice descriptors of graphene sheets with fullerene-like nanostructures
  • 文献类型:   Article
  • 作  者:   CATALDO F, ORI O, IGLESIASGROTH S
  • 作者关键词:   topological wiener index, carbon black, fullerene, carbon nanostructure
  • 出版物名称:   MOLECULAR SIMULATION
  • ISSN:   0892-7022 EI 1029-0435
  • 通讯作者地址:   Osserv Astrofis Catania
  • 被引频次:   32
  • DOI:   10.1080/08927020903483262
  • 出版年:   2010

▎ 摘  要

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.