DFT studies of stabilities and properties for X(3)Y(6)Z(9) borazine-like structures (X= B/Al, Y= N/P, Z= H/Me)

Abstract

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 X(3)Y(6)Z(9) 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. (C) 2017 Elsevier Ltd. All rights reserved.