The stability of B15N15Hx nano-rings is affected by electron delocalization

Density functional theory (DFT) computations are employed to study the relation between the electron delocalization, defined within the context of quantum theory of atoms in molecules, and the stability of B15N15Hx (x = 4, 8, 12, 16, 20) nano-rings at B3LYP/6-31G(d) level. It is shown that the increasing the electron delocalization correlates with the increasing the stability and the effect of electron delocalization on the total electronic energy of B15N15Hx nano-rings is completely linear with a squared regression coefficient equal 0.98. This is an interesting notion that the electron delocalization in boron-nitride nano-rings bonded to hydrogen atoms is the main factor in reducing the electronic energy.