Density Functional Theory Study on B30N20Nanocage in Structural Properties and Thermochemical Outlook

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In this research, by the using group theory with the state of projection operators, a systematic method for investigating Boron nitride nanocage (B30N20) molecules was studied. The combination and the normalization coefficients of B30N20 nanocage in C2V point group was calculated, and the effect of dielectric constants on the thermodynamic properties was studied. Also, the solvent effect on the relative energies, dipole moment and zero point energy values in gas, water, methanol and carbon tetrachloride surrounding nanocage by density functional theory at the B3LYP/6-31G* and 6-31G** levels. We have found that B30N20 nanocage plays an important role in imparting extra stability. The aim of this work is to discuss the aspects of the electronic structure of this system for theoretical results to increase their usefulness in practical applications.