DFT studies of stabilities and properties for X3Y6Z9 borazine-like structures (X= B/Al, Y= N/P, Z= H/Me)

Borazine, which is isoelectronic to benzene, could be considered as a starting material for constructing several other structures especially boron nitride nanotubes. Therefore, it is very much important to explore the characteristic nature of borzaine and borazine-like structures to find possible novel applications for them. In this work, density functional theory (DFT) calculations have been performed to investigate stabilities and properties for X3Y6Z9 borzaine-like structures, in which B/Al, N/P, and H/Me could be switched for X, Y, and Z, respectively. The molecular properties indicated that the BN structures could be more favorable for formations in both of H and Me functionalized Z groups. The results based on molecular orbitals indicated more or less similar reactivities for all borzaine-like structures. The absorption wavelengths indicated that all borazine-like structures could be activated in the ultra-violet region. And finally, atomic-scale properties indicated that N/P atoms could detect more effects of atomic substitutions especially for H/Me switching in the structures in comparison with B/Al atoms.