The existence of Single-wall C-nanocones (SWNCs), especially nanohorns (SWNHs) and BC2N/Boron Nitride (BN) analogues is discussed in organic solvents in cluster form. A theory is developed based on the bundlet model, describing distribution function by size. The phenomena present unified explanation in the model, in which free energy of (BC2N/BN-)SWNCs involved in cluster, is combined from two ...

dft calculations were applied to evaluate the electronic and magnetic properties of zigzag bc2nnanotubes based on the 13c, 15n, and 11b nmr parameters and natural charge analysis. weconsidered three types of zigzag nanotubes, zz-1, zz-2, and zz-3 (n, 0) with n = 8, 12, and 14. theobtained results indicated the divisions of the electrostatic environments around c nuclei into a fewlayers, consist...

: In this paper, electronic properties of BC2N nanoribbons with zigzag edges are studied theoretically using a tight binding model and the first-principles calculations based on the density functional theories. The zigzag BC2N nanoribbons have the flat bands when the atoms are arranged as B-C-N-C along the zigzag lines. In this arrangement, the effect of charge transfer is averaged since B and ...

It is currently under debate whether diamondlike BC2N may be harder than cubic BN (c-BN). Using the bond counting rule, we have performed an unconstrained search and identified a series of short period (111) superlattices that have much lower total energy than previously proposed structures. By examining the ideal strength of these pseudocubic boron-carbonitrides, we show that they are harder t...

Ab initio evolutionary algorithm was employed to resolve the crystal structure of the observed superhard BC2N. We uncovered two polymorphs with rhombohedral 2 f.u./cell and orthorhombic 2 f.u./cell symmetries, with which the experimental x-ray diffraction pattern is well reproduced. Analysis of the total energy results and the simulated energy-loss near-edge spectroscopy suggests that the rhomb...

Bulk B-C-N materials were synthesized under static high thermobaric conditions (20 GPa and 2,000 °C) in a multianvil apparatus from a polymer derived t-BC1.97N ceramic. The bulk samples were characterised using X-ray synchrotron radiation and analytical transmission electron microscopy in combination with electron energy loss spectroscopy. Polycrystalline B-C-N materials with a cubic type struc...