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

• Published in: Pramāṇa Vol. 96; no. 1
• Main Authors: Kumar, Abhishek, Kumar, Ratnesh, Misra, Neeraj, Srivastava, Harshita, Tripathi, Jitendra Kumar, Srivastava, Ambrish Kumar
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 2022; Springer Nature B.V
• Subjects: Astronomy; Astrophysics and Astroparticles; Carbon nanotubes; Clusters; Density; Electronic properties; Energy gap; First principles; Isomers; Mathematical analysis; Nanostructure; Observations and Techniques; Physics; Physics and Astronomy; BCN clusters; BCN nanotube; electronic parameters; 33.15.Ry; 31.15.E; 33.20.Ea; density functional theory; structural parameters; density of states
• ISSN: 0304-4289; 0973-7111
• DOI: 10.1007/s12043-021-02247-1

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.