• 文献标题:   First-principles study of transition metal monatomic chains intercalated AA-stacked bilayer graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   XIE Y, ZHANG WT, CAO S, ZHOU AN, ZHANG JM
  • 作者关键词:   bilayer graphene, nanoribbon, transition metal, electronic structure, magnetic property, firstprinciple
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477 EI 1873-1759
  • 通讯作者地址:   Xian Univ Sci Technol
  • 被引频次:   4
  • DOI:   10.1016/j.physe.2018.10.002
  • 出版年:   2019

▎ 摘  要

To explore the novel application of graphene nanomaterials, we investigate the structural, electronic and magnetic properties of transition metals (TM = V, Cr, Mn, Fe, Co and Ni) monatomic chains intercalated AA stacked bilayer graphene nanoribbons ([GTMG](w)) using first-principles calculations. The combining processes of all the [GTMG](w) compounds are exothermic except the [GCuG](w) (w = 5, 6, 7, 8, 9) compounds, accompanying with larger formation energies and charges transfer. The formed TM-C ionic bonds are contributed to enhancing the stability of [GTMG](w) compounds. The most stable intercalated structures, are the [GVG](w) compounds for the different TM chain, and are the [GTMG](4) compounds for the different widths of bilayer graphene nanoribbons (w = 4, 5, 6, 7, 8, 9). The [GMnG](w) compounds have the maximum magnetic moment, but the [GVG](w), [GNiG](w) and [GCuG](w) compounds have magnetic quenching phenomenon with zero magnetic moment. There are different magnetic properties for the even (w = 4, 6, 8) and odd (w = 5, 7, 9) widths of bilayer graphene nanoribbons in [GTMG] compounds. Therefore, the TM chains intercalated bilayer graphene nanoribbons exhibit tunable magnetic properties for potential spintronics applications.