Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)‎n (n = 1– 6)‎

Abstract EN

The structural, relative stability, electronic, IR vibrational, and thermodynamic properties of asymmetric clusters (CH3FBN3)n (n = 1–6) are systematically investigated using density functional theory (DFT) method.

Results show that clusters (CH3FBN3)n (n = 2–6) form a cyclic structure with a B atom and a Nα atom binding together.

Five main characteristic regions are observed and assigned for the calculated IR spectra.

The size-dependent second-order energy difference shows that clusters (CH3FBN3)3 and (CH3FBN3)5 have relatively higher stability and enhanced chemical inertness compared with the neighboring clusters.

These two clusters may serve as the cluster-assembled materials.

The variations of thermodynamic properties with temperature T or cluster size n are analyzed, respectively.

Based on enthalpies in the range of 200–800 K, the formations of the most stable clusters (CH3FBN3)n (n = 2–6) from monomer are thermodynamically favorable.

These data are helpful to design and synthesize other asymmetric boron azides.