Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures

Document Type : Research Article


1 Payame Noor University

2 Islamic Azad University


In this work, the theoretical investigations on the buckyball systems including C20, C24, C26, C28, C30 and C19Si were done to study the structures and properties of different carbon nanoclusters. The geometries of all species were performed at the B3LYP and PBE1PBE levels using the 6-31+G (d) basis set. The HOMO–LUMO energy gap, ionization potential, electron affinity, chemical potential, electronegativity, global hardness and softness, electrophilicity and maximum amount of electronic charge of studied clusters were computed. The results showed that the computed electronic properties were considerable influenced by the size of different carbon nanoclusters. The Si atom doped instead of the carbon atom in C20 was investigated

Graphical Abstract

Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures


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Volume 1, Issue 2
October 2018
Pages 45-48
  • Receive Date: 22 July 2018
  • Revise Date: 01 March 2018
  • Accept Date: 07 September 2018
  • First Publish Date: 01 October 2018