First-Principles Study of 3d Transition-Metal-Atom Adsorption onto Graphene Embedded with the Extended Line Defect.

ABSTRACT: A type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in the graphene lattice, which brings some interesting modifications to the magnetic and electronic properties of graphene. The transitional-metal (TM) atoms adsorb on graphene with a line defect (4-8), and they show interesting and attractive structural, magnetic, and electronic properties. For different TMs such as Fe, Co, Mn, Ni, and V, the complex systems show different magnetic and electronic properties. The TM atoms can spontaneously adsorb at quadrangular sites, forming a metallic atomic chain along LD on graphene. The most stable configuration is the hollow site of a regular tangle. The TMs (TM = Co, Fe, Mn, Ni, V) tend to form ex

SUBMITTER: Guan Z 

PROVIDER: S-EPMC7097999 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature