Tailoring the Electronic and Magnetic Properties of Peculiar triplet-ground-state Polybenzoid Triangulene

TL;DR

This study uses density functional theory to analyze the structural and electronic properties of triangulene, a graphene quantum dot with a triplet ground state due to unpaired electrons, revealing its peculiar magnetic behavior.

Contribution

It provides a detailed theoretical investigation of triangulene's electronic and magnetic properties, highlighting its unique triplet ground state and structural features.

Findings

Triangulene exhibits a triplet ground state due to unpaired electrons.

Density functional theory effectively characterizes its electronic structure.

The molecule's structure prevents pairing of all electrons.

Abstract

In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with an even number of electrons and atoms but the structure of molecule is such that it is impossible to pair all these electrons.