Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons: a first-principles study

Er-Jun Kan; H J Xiang; Jinlong Yang; J G Hou

doi:10.1063/1.2789424

Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons: a first-principles study

J Chem Phys. 2007 Oct 28;127(16):164706. doi: 10.1063/1.2789424.

Authors

Er-Jun Kan¹, H J Xiang, Jinlong Yang, J G Hou

Affiliation

¹ Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.

PMID: 17979370
DOI: 10.1063/1.2789424

Abstract

The electronic and magnetic properties of one-dimensional titanium chains adsorbed on semiconducting armchair graphene nanoribbons (GNRs) are studied using the density functional theory. The results show that the strong hybridization between the titanium chain and the GNR gives rise to ferromagnetism and metallicity of the adsorption system. The electronic structure of the adsorption system is found to depend strongly on the width of the GNR. The adsorption system may offer half-metallic ferromagnetism when the width of GNR is less than 2.1 nm, implying a new and promising way to realize GNR based spintronics.