Metal-adsorbed graphene nanoribbons

TL;DR

This paper investigates how different metal adatoms affect the electronic, magnetic, and structural properties of graphene nanoribbons using first-principles calculations, revealing distinct bonding and magnetic behaviors.

Contribution

It provides a comprehensive first-principles analysis of Al, Ti, and Bi adatoms on graphene nanoribbons, highlighting their unique bonding, electronic, and magnetic properties compared to alkali metals.

Findings

Distinct adatom-dependent binding energies and optimal positions.

Variation in magnetic properties induced by different transition metals.

Differences in band structures and charge distributions among adatom types.

Abstract

The metal atoms, the alkali ones excepted, might provide the multiple outermost orbitals for the multi-orbital hybridizations with the out-of-plane $\pi$ bondings on the honeycomb lattice. This will dominate the fundamental properties of Al-, Ti- and Bi-adsorbed graphene nanoribbons, in which they are explored thoroughly by using the first-principles calculations. The principle focuses are the adatom-dependent binding energies, the adatom-carbon lengths, the optimal position, the maximum adatom concentrations, the free electron density transferred per adatom, the adatom-related valence and conduction bands, the various van Hove singularities in DOSs, the transition-metal-induced magnetic properties, and the significant competitions of the zigzag edge carbons and the metal/transition metal adatoms in spin configurations. The distinct chemical bondings are clearly identified from three kinds of metal adatoms under the delicate physical quantities. The important differences between Al-/Ti-/Bi- and alkali-adsorbed graphene nanoribbons will be discussed in detail, covering band structures, relation of conduction electron density and adatom concentration, spatial charge distributions, orbital-decomposed DOSs, and magnetic configurations $\&$ moments.