Abstract
Adsorption configurations, electronic structures and net spins of graphene adsorbing 4d transition atoms are calculated by first-principles calculations to explore the magnetic modification of decorating metal atoms on graphene. Y, Zr and Nb atoms can be adsorbed on graphene sheet via ionic bonds with an evident charge transfer, while Mo, Tc, Ru and Rh atoms form covalent-like bonding with graphene carbon atoms due to orbital hybridization, as indicated by Mulliken atomic charges and electron density differences. The 4d-transition atoms can be adsorbed on a carbon-ring center and atomic-bridge with a high binding energy as the typical chemisorption, which leads to specific modifications in electronic-band character and magnetic properties by introducing electron-states near Fermi-level. By adsorbing 4d-transition atoms, the electronic structure of graphene will alter from a semi-metal to a metal character, and engender net spin magnetism from the spin-polarization in 5s and 4d orbitals of adsorption atoms. This paper provides a significant theoretical basis for further experimental explorations of the atom-decorated graphene in nanoelectronics.
Highlights
In recent years, graphene has regained major attention for prospective applications of nanoscience and condense physics due to its distinctive electronic structure and excellent mechanical and thermal properties [1,2,3,4]
A diversity of exquisite graphene nanostructures obtained through elaborate nanotechnology processes has been successfully applied for chemical catalysts, energy storage mediums, nanoelectronic and spintronic devices, and gas detectors [5,6,7,8,9,10,11]
Ataca investigated hydrogen storage performances of graphene adsorbed with Ca atoms by the pseudopotential plane-wave first-principles method, suggesting that chemical adsorption of Ca atoms on graphene surface leads to the metallic character of electrical conductance [23]
Summary
Graphene has regained major attention for prospective applications of nanoscience and condense physics due to its distinctive electronic structure and excellent mechanical and thermal properties [1,2,3,4]. Valencia performed first-principles calculations on the atomic structure, adsorption binding energy and molecular-orbital caused magnetism of the graphene and single-wall carbon nanotubes (SCNT) adsorbed by 3d-transition atoms, which proved the stable and dispersive adsorptions of Sc, Ti, Fe and Co atoms on graphene sheet without surface migration [17]. Ataca investigated hydrogen storage performances of graphene adsorbed with Ca atoms by the pseudopotential plane-wave first-principles method, suggesting that chemical adsorption of Ca atoms on graphene surface leads to the metallic character of electrical conductance [23]. After being intrigued by the significant research with a prospective deliberation, in the present study, we pursue theoretical calculations of the adsorption configuration, binding energy electronic structure and magnetic characteristics with the pseudopotential plane-wave first-principles method to reveal the adsorption behavior and magnetic generation mechanism
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