Accessibility of grafted functional groups limits reactivity of covalent graphene derivatives

Metallicity retained by covalent functionalization of graphene with phenyl groups.

To resolve the controversy over the functionalization effect on conductivity, we systematically investigate the structural and electronic properties of graphene covalently functionalized with phenyl groups. Using first-principles calculations combined with the model Hamiltonian analysis, we find that the structural stability, electronic and transport properties of the functionalized graphene ar...

the effect of functional/notional approach on the proficiency level of efl learners and its evaluation through functional test

in fact, this study focused on the following questions: 1. is there any difference between the effect of functional/notional approach and the structural approaches to language teaching on the proficiency test of efl learners? 2. can a rather innovative language test referred to as "functional test" ge devised so so to measure the proficiency test of efl learners, and thus be as much reliable an...

An insight into effect of surface functional groups on reactivity of Sphalerite (110) surface with Xanthate collector: a DFT study

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...

Generalized Covering Groups and Direct Limits

Covalent functionalization of strained graphene.

An enhancement of the chemical activity of graphene is evidenced by first-principles modelling of the chemisorption of hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression, chemisorption of the single hydrogen, fluorine or hydroxyl group is energetically more favourable than those of their pairs on different sublattices. This behavi...