Theoretical study of a Ti4 cluster interacting with B-doped and non-doped multivacancy graphene

AMBRUSI, R.E.; ORAZI, V.; MORELLI, A.; MARCHETTI, J.M.; JUAN, A.

PHYSICA B - CONDENSED MATTER

ELSEVIER SCIENCE BV

Año: 2024 vol. 683 p. 1 - 11

0921-4526

A density functional theory study was performed to understand the interactions of a small Ti4 cluster with multi-vacancy graphene. We also consider the effect produced by the B-doping of the vacancy defect. In this sense, we analyze the binding mechanisms of the metal cluster. The focus is set on its stability on the substrate, geometrical structure and the interactions participating between the cluster and graphene substrate. A qualitative study of the principal bonds was carried out employing overlap population and bond order chemical descriptors. Additionally, as an attempt to comprehend better the electronic structure and related properties, we performed total density of states, band structure and magnetic moment calculations to characterize the electrical and magnetic properties of the B-doped and non-doped systems.