First-Principles Electronic-Structure Study of Graphene Decorated with 4d-Transition Atoms

Crystals

Wei-Chao Zhang¹  Wei-Feng Sun¹  Ran Hu² 

[1]Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, China

[2]Shenzhen Power Supply Bureau Co. Ltd., China Southern Power Grid, Shenzhen 518000, China

关键词: graphene;    transition metal;    adsorption configuration;    first-principles calculation;   

DOI  :  10.3390/cryst11010029

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown