Probing the Structures and Properties of Asymmetric Clusters (CH3ClBN3)n (n = 1–6) with Density Functional Theory

Abstract

The structures, stabilities, IR spectrum and thermodynamic properties of small asymmetric clusters (CH3ClBN3)n (n = 1–6) are probed using density functional theory (DFT) method. The results indicate that the B and Nα atoms have a tendency to bond together in clusters (CH3ClBN3)n (n = 2–6). The trend of the structures for clusters (CH3ClBN3)n (n = 1–6) with an increase in cluster size n is explored. Based on vibrational analysis, the IR spectra for clusters (CH3ClBN3)n (n = 1–6) are obtained and assigned. The chemical stabilities of the clusters are corroborated from second order difference energy and the binding energies. The influences of temperature T and cluster size n on the thermodynamic properties of clusters are analyzed. According to the enthalpies, the formation of the most stable clusters (CH3ClBN3)n (n = 2–6) from the monomer is thermodynamically favorable at room temperature, which would be helpful for the design and synthesis of asymmetric boron azides.