Ab initio Study of Borazine Cyclacenes; a Proper Candidate to Construct Nanostructures

In this research borazine cyclacene systems have been studied. Due to the same number of valence electrons and sum electronegativities as well as atomic radii in BN and CC units, borazine is often called inorganic benzene. When borazine is folded, borazine cyclacene [(BN)n] where n represents the number of borazine rings will be formed. It is reasonable to consider (BN)n as possible precursors to BN nanotubes and BN fullerenes. We have performed ab initio and density functional theory calculations for borazine cyclacenes to obtain insights into the structural and electronic properties as a function of the size of the cyclacene. Calculations show that =Egap increase steadily with the number of rings. Studies also have shown that formation of large BN-cyclacenes is exothermic. Stability of BN-cyclacenes and their remarkable resemblance to carbon cyclacenes enable us to consider them as a possible and suitable candidate to construct nanostructures