Uneven Distributions of Electrons and Holes in Polycyclic Systems Exposed to Electric Field

Document Type : Special issue in the honor of Prof. Pakiari

Authors

Department of Chemistry, College of Sciences, Yasouj University, Yasouj, Iran

Abstract
Polycyclic rhombus type conjugated systems from a small 4 hexagonal rings to 25 ring graphene flake are considered as candidate devices for electron transport, where electric field is applied along both diagonals to simulate potential difference. The electronic response to external electric field is analyzed via two types of deformation densities: the conventional electronic deformation originated from the electric field, and asymmetric deformation that reflects the way electrons and holes are distributed over the entire molecule. Conventional deformation density analysis shows even distribution of electrons and holes as mirror images. On the other hand, asymmetric analysis shows a wave-like texture for distribution of electrons and holes all over the molecule, however electrons tend to occupy apices and edges, while holes are localized in the central area.

Graphical Abstract

Uneven Distributions of Electrons and Holes in Polycyclic Systems Exposed to Electric Field

Keywords

Subjects


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Volume 13, Issue 4
Autumn 2025
Pages 623-630

  • Receive Date 05 April 2025
  • Revise Date 02 June 2025
  • Accept Date 23 June 2025