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.

中文翻译：

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不对称簇(CH3FBN3)n(n = 1– 6)构性关系的理论研究

使用密度泛函理论 (DFT) 方法系统地研究了不对称簇 (CH3FBN3)n (n = 1-6) 的结构、相对稳定性、电子、红外振动和热力学性质。结果表明，簇 (CH3FBN3)n (n = 2–6) 形成一个 B 原子和一个 Nα 原子结合在一起的环状结构。五个主要特征区域被观察并分配用于计算的红外光谱。与尺寸相关的二阶能量差异表明，与相邻的簇相比，簇 (CH3FBN3)3 和 (CH3FBN3)5 具有相对更高的稳定性和增强的化学惰性。这两个簇可以作为簇组装材料。分别分析了热力学性质随温度 T 或簇大小 n 的变化。基于 200–800 K 范围内的焓，从单体形成最稳定的簇 (CH3FBN3)n (n = 2-6) 在热力学上是有利的。这些数据有助于设计和合成其他不对称叠氮化硼。