| Autor: |
Huynh TMD; Department of Physics, National Cheng Kung University, Tainan 701, Taiwan., Hung GS; Department of Materials Science and Engineering, National Cheng Kung University, Tainan 701, Taiwan., Gumbs G; Department of Physics and Astronomy, Hunter College of the City University of New York, New York 10065, USA.; Donostia International Physics Center (DIPC), P de Manuel Lard Izabal, 4, 20018 San Sebastian, Basque Country, Spain., Tran NTT; Hierachical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung University, Tainan 701, Taiwan. tranntt@phys.ncku.edu.tw. |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Jul 12; Vol. 25 (27), pp. 18284-18296. Date of Electronic Publication: 2023 Jul 12. |
| DOI: |
10.1039/d3cp02266h |
| Abstrakt: |
Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could facilitate 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 work, using first-principles calculations, the feature-rich properties of alkali-metal intercalated graphene nanoribbons (GNRs) are investigated, including edge passivation, stacking configurations, intercalation sites, stability, charge density distribution, magnetic configuration, and electronic properties. There exists a transformation from finite gap semiconducting to metallic behaviors, indicating enhanced electrical conductivity. It arises from the cooperative or competitive relations among the significant chemical bonds, finite-size quantum confinement, edge structure, and stacking order. Moreover, the decoration of edge structures with hydrogen and oxygen atoms is considered to provide more information about the stability and magnetization due to the ribbons' effect. These findings will be helpful for experimental fabrication and measurements for further investigation of GNR-based materials. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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