Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study.

ABSTRACT: In this work, we investigate the electronic structure of a particular class of carbon nanocones having a pentagonal tip and C_5v symmetry. The ground-state nature of the wave function for these structures can be predicted by the recently proposed generalized Hückel rule that extends the original Hückel rule for annulenes to this class of carbon nanocones. In particular, the structures here considered can be classified as closed-shell or anionic/cationic closed-shells, depending on the geometric characteristics of the cone. The goal of this work is to assess the relationship between the electronic configuration of these carbon nanocones and their ability to gain or lose an electron as well as their adsorption capability. For this, the geometry of these structures in

SUBMITTER: Mattoso SH 

PROVIDER: S-EPMC10683015 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature