Graphical abstract

The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band structures, density of states, and binding energies of AGNRs with Na = 5-15 were calculated. Pd-termination was found to significantly influence the electronic properties of AGNRs. In DOS, many Q0D and Q1D type states were observed. Binding energy (BE) for single-side or both-side Pd-terminated structures represents characteristic drops with the increasing GNR width. With the increasing GNR width, the BEs of these structures become similar to hydrogenated structures. Because of the GNR width, dependent BE also gave information on the possible stiffness information, in which all of this information can be used in studies where controlled binding to graphene is required. © 2012 Elsevier B.V. All rights reserved

We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density of states, binding energies, band gap information, and formation energies of related structures are calculated. It is well founded that the electronic properties of the investigated AGNRs are highly influenced by Ru termination and Ru doping. With Ru termination, metallic band structures with quasi-zero-dimensional, onedimensional and quasi-one-dimensional density of states (DOS) behavior are obtained in addition to dominant one-dimensional behavior. In contrast to Ru termination, Ru doping introduces small but measurable (12.4 to 89.6 meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in AGNRs.

No abstract