arXiv subjects

Mario S. C. Mazzoni

Publications and source records attributed to Mario S. C. Mazzoni.

3 recordsLinked to original sources

arXiv2004

Electronic structure of nanocones of boron nitrite

We apply first-principles calculations to study the electronic structure of boron nitride nanocones with disclinations of different angles $θ=nπ/3$. Nanocones with odd values of $n$ present antiphase boundaries that cause a reduction of the work function of the nanocones, relative to the bulk BN value, by as much as 2 eV. In contrast, nanocones with even values of $n$ do not have such defects and present work functions that are very similar to the BN bulk value. These results should have strong consequences for the field emission properties of boron nitride nanocones and nanotubes.

cond-mat.mtrl-sci↗

arXiv2004

Stability of antiphase line defects in nanometer-sized boron-nitride cones

We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a line defect that contains either B-B or N-N bonds) can be more stable than those without one. We also find that doping the antiphase boundaries with carbon can enhance their stability, leading also to the appearance of localized states in the bandgap. Among the structures we considered, the one with the smallest formation energy is a cone with a carbon-modified antiphase boundary that presents a spin splitting of about 0.5 eV at the Fermi level.

cond-mat.mtrl-sci↗

arXiv1999

Energetics of the oxidation and opening of a carbon nanotube

We apply first principles calculations to study the opening of single-wall carbon nanotubes (SWNT's) by oxidation. We show that an oxygen rim can stabilize the edge of the open tube. The sublimation of CO$_2$ molecules from the rim with the subsequent closing of the tube changes from endothermic to exothermic as the tube radius increases, within the range of experimental feasible radii. We also obtain the energies for opening the tube at the cap and at the wall, the latter being significantly less favorable.

cond-mat.mtrl-sci↗