[HTML][HTML] Structural and electronic properties of armchair graphene nanoribbons functionalized with fluorine
The interaction of armchair graphene nanoribbons (AGNR) with F has been investigated by
considering it as a passivating element as well as adatom impurity. The adsorption of F at
three different sites viz. bridge (B), top (T) and hole (H) is examined to determine the most
stable configuration. It is revealed that F passivation is slightly more favorable than the H
passivation of AGNR and it also affects the band gap. Interestingly, F adsorbed AGNR
exhibit magnetic ground state which is about 70 meV more favourable over nonmagnetic …
considering it as a passivating element as well as adatom impurity. The adsorption of F at
three different sites viz. bridge (B), top (T) and hole (H) is examined to determine the most
stable configuration. It is revealed that F passivation is slightly more favorable than the H
passivation of AGNR and it also affects the band gap. Interestingly, F adsorbed AGNR
exhibit magnetic ground state which is about 70 meV more favourable over nonmagnetic …
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