Electronic structure and magnetic properties of zigzag Ti atomic chains adsorbed armchair graphene nanoribbons
SUN Kaigang1, XIE You1*, ZHOU Anning 2, CHEN Liyong1, PANG Shaofang1, ZHANG Jianmin3
(1 College of Science, Xi′an University of Science and Technology, Xi′an 710054, Shaanxi, China;2 College of Chemistry and Chemical Engineering, Xi′an University of Science and Technology, Xi′an 710054, Shaanxi, China;3 School of Physics and Information Technology, Shaanxi Normal University, Xi′an 710119, Shaanxi, China)
Abstract:
The geometrical structures, electronic and magnetic properties of zigzag Ti atomic chains adsorption on armchair graphene nanoribbons (AGNR) have been systemically investigated using first-principles calculations. The results show that zigzag Ti atomic chains can be steadily adsorbed on the surface of AGNR. The adsorption systems are relatively stable for the Ti atomic chain on the edge hollow position of nanoribbons (10G-1, 11G-1, 12G-1, 13G-1), and the stability of adsorption systems increases with the increase of the width of nanoribbons. The electronic structure of the adsorption systems are found to depend strongly on the width of the AGNR. There are half-metal character for Ti chains adsorption on 10G-1, 10G-2 and 11G-2 systems and metallic character for other adsorption systems. The adsorption systems have magnetic moments which mainly come from Ti atoms. When the Ti atom chains adsorption on the edge hollow position of nanoribbons, the magnetic moments of TiA atoms are less than that of the TiB. As the position of the Ti atomic chains moving to the middle symmetrical position of the AGNR, the difference of magnetic moments will be decrease between the TiA and TiB atoms. These results indicate that the adsorbed Ti atomic chains can effectively modify the electrical and magnetic properties of graphene nanoribbons.
KeyWords:
graphene nanoribbons; atomic chains; electronic structure; magnetism; density-functional theory
