Electronic structures and properties of small (BCN)x (x=1-5) clusters and (BCN)12 nanotube

In an attempt to analyse how the properties evolve with the cluster size, we report the results of a first principle density functional study on the electronic structures and properties of (BCN)x clusters (where x=1 to 5) as well as (BCN)12 nanotube. We have investigated geometries of (BCN)x and their isomers at the B3LYP/6-311G(d) level of theory and their vibrational as well as optical spectra. Their relative stability is discussed by calculating the binding energies. The electronic properties of (BCN)x clusters and the nanotube are analysed by the frontier orbitals and density of state curves. The frontier orbital energy gap of (BCN)12 nanotube is found to be comparable to carbon nanotube but much small as compared to BN nanotube. Various electronic parameters of (BCN)x clusters have been calculated and their variation with the increase in x has been analysed. The study should be useful in the design of hybrid BCN-based nanostructures for possible applications analogous to purely carbon-based nanostructures.