2D boron nitride incorporating homonuclear boron bonds: stabilized in neutral, anionic and cationic charge

Abstract In this work, by means of molecular simulation, we propose two new armchair boron nitride (BN) nanosheets with homonuclear bonds chemical compositions: B 30 N 24 H 18 and 33 21 under the scheme density functional theory at level HSEh1PBE/6–311 + g(d,p). The main characteristic that these contain is are concentrated central zone periphery hexagon (B 3 ) nanosheets, forming pentagonal triangular geometries. These structural arrangements generate high cohesion energy (for neutral charge − 10.94 10.10 eV/atom, respectively) compared to nanosheet heteronuclear (pristine). Also, as a result quantum simulations, present an insulator (pristine BNNs)—semiconductor nanosheet)—conductor-like nanosheet) transition. addition, it revealed polarity (in range 0.30–4.55 D) possible magnetic behavior for composition (2.0 magneton bohr). stabilized global charge, anion (− 1|e|) cation (+ 1|e|), which could be great interest in adsorption process drug delivery.