Diversified phenomena in metal-and transition-metal-adsorbed graphene nanoribbons

研究成果: Article同行評審

3 引文 斯高帕斯(Scopus)

摘要

Adatom-adsorbed graphene nanoribbons (GNRs) have gained much attention owing to the tunable electronic and magnetic properties. The metal (Bi, Al)/transition metal (Ti, Fe, Co, Ni) atoms could provide various outermost orbitals for the multi-orbital hybridizations with the out-of-plane π bondings on the carbon honeycomb lattice, which dominate the fundamental properties of chemisorption systems. In this study, the significant similarities and differences among Bi-/Al-/Ti-/Fe-/Co-/Ni-adsorbed GNRs are thoroughly investigated by using the first-principles calculations. The main characterizations include the adsorption sites, bond lengths, stability, band structures, charge density distributions, spin-and orbital-projected density of states, and magnetic configurations. Furthermore, there exists a transformation from finite gap semiconducting to metallic behaviors, accompanied by the nonmagnetism, antiferromagnetism, or ferromagnetism. They arise from the cooperative or competitive relations among the significant chemical bonds, finite-size quantum confinement, edge structure, and spin-dependent many-body effects. The proposed theoretical framework could be further improved and generalized to explore other emergent 1D and 2D materials.

原文English
文章編號630
頁(從 - 到)1-21
頁數21
期刊Nanomaterials
11
發行號3
DOIs
出版狀態Published - 2021 3月

All Science Journal Classification (ASJC) codes

  • 化學工程 (全部)
  • 材料科學(全部)

指紋

深入研究「Diversified phenomena in metal-and transition-metal-adsorbed graphene nanoribbons」主題。共同形成了獨特的指紋。

引用此