Diversified Phenomena in Metal- and Transition-Metal-Adsorbed Graphene Nanoribbons

Abstract

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.

Nano-scale Interaction of Chloromethane (CH₃Cl) with the Fe(110) Surface; A van der Waals Calculation

“…Likewise, dipole corrections were added along the z direction. The calculations considered the ferromagnetism character of the Fe atoms in which the magnetic moment of partially filled Fe sites rested at ±5.0 µB [27]. A binding energy (E B ) for all studied adsorption configurations of the molecule on the surface were computed using the equation;…”

Rich essential properties of silicon-substituted graphene nanoribbons: a comprehensive computational study

“…20 The finite-size terminations of 2D graphene create quasi-one-dimensional (1D) derivatives of 2D graphene called graphene nanoribbons (GNRs). The 1D GNRs with a one-atom thickness, 1D quantum confinement, and peculiar edge morphologies have attracted much interest owing to their remarkable properties over their 2D counterparts, 21,22 in which it should be mentioned that the first theoretical prediction of GNRs was done by M. Fujita et al in 1996, 23 while the later experimental synthesis of GNRs was finally realized in 2009. 24,25 In terms of the geometric aspects, 1D GNRs are generated from the finite-size cutting of 2D graphene sheets or the unzipping of carbon nanotubes.…”

Jahn–Teller Effects and Spintronic Behaviors in a Ti-Doped ScSI Monolayer

“…Although two-dimensional materials exhibit many prime properties, there are still some shortcomings or some aspects that need to be improved, so it is also very important to modulate their properties. Similar to traditional semiconductor engineering, defect design, , adsorption, – and doping are mainly used to manipulate the performance of 2D materials. – These methods can modify in a large range the electronic structure including the magnetic state. For instance, Singh et al have shown how the magnetic order, the electronic state, and the thermodynamic properties of MoS 2 and WS 2 depend on the doping position of Mn atoms therein .…”