Abstract

Graphene nanoflakes (GNFs) exhibit rich magnetic behaviors arising from two primary mechanisms: geometry frustration in non-Kekule structures and electron delocalization-driven aromatic stabilization in Kekule-type systems. Here, we develop a unified bonding entropy model (BEM) to quantitatively characterize the magnetic properties in GNFs within a statistical framework, providing an entropy-based criterion for understanding and predicting bond occupancy numbers and unpaired electron distributions. The model predictions show excellent agreement with density functional theory calculations in terms of spin density distributions and unpaired electron counts.

Abstract

Graphene nanoflakes (GNFs) exhibit rich magnetic behaviors arising from two primary mechanisms: geometry frustration in non-Kekule structures and electron delocalization-driven aromatic stabilization in Kekule-type systems. Here, we develop a unified bonding entropy model (BEM) to quantitatively characterize the magnetic properties in GNFs within a statistical framework, providing an entropy-based criterion for understanding and predicting bond occupancy numbers and unpaired electron distributions. The model predictions show excellent agreement with density functional theory calculations in terms of spin density distributions and unpaired electron counts.

Abstract

Graphene nanoflakes (GNFs) exhibit rich magnetic behaviors arising from two primary mechanisms: geometry frustration in non-Kekule structures and electron delocalization-driven aromatic stabilization in Kekule-type systems. Here, we develop a unified bonding entropy model (BEM) to quantitatively characterize the magnetic properties in GNFs within a statistical framework, providing an entropy-based criterion for understanding and predicting bond occupancy numbers and unpaired electron distributions. The model predictions show excellent agreement with density functional theory calculations in terms of spin density distributions and unpaired electron counts.

Abstract

Graphene nanoflakes (GNFs) exhibit rich magnetic behaviors arising from two primary mechanisms: geometry frustration in non-Kekule structures and electron delocalization-driven aromatic stabilization in Kekule-type systems. Here, we develop a unified bonding entropy model (BEM) to quantitatively characterize the magnetic properties in GNFs within a statistical framework, providing an entropy-based criterion for understanding and predicting bond occupancy numbers and unpaired electron distributions. The model predictions show excellent agreement with density functional theory calculations in terms of spin density distributions and unpaired electron counts.