Reactivity of Atomically Functionalized C-Doped Boron Nitride Nanoribbons and Their Interaction with Organosulfur Compounds.

ABSTRACT: The electronic and reactivity properties of carbon doped (C-doped) boron nitride nanoribbons (BNNRs) as a function of the carbon concentration were investigated in the framework of the density functional theory within the generalized gradient approximation. We found that the main routes to stabilize energetically the C-doped BNNRs involve substituting boron atoms near the edges. However, the effect of doping on the electronic properties depends of the sublattice where the C atoms are located; for instance, negative doping (partial occupations of electronic states) is found replacing B atoms, whereas positive doping (partial inoccupation of electronic states) is found when replacing N atoms with respect to the pristine BNNRs. Independently of the even or odd number of dopants of the C-doped

SUBMITTER: Villanueva-Mejia F 

PROVIDER: S-EPMC6474104 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature