中文摘要：

结构和 imidoboranes (HBNH ) 的热力学的性质 n (n=116 ) 在 B3LYP/6-31G 理论上被调查了 * 理论的水平。塑造针的 oligomers 违背统治被发现比笼子异构体更稳定的孤立的平方。有 n=16 的塑造针的 oligomer 被预言在统治的低温度， hexamer 和 octamer 簇特别稳定在更高的温度的煤气的阶段。自发的簇 fomation 的最高的 oligomerization 度被估计了。n 与 oligomerization 度 n24 聚类的煤气的阶段(HBNH ) 的产生是可行的，这被结束，使这些成为中介在 BN nanoparticles 的煤气的阶段产生包含了的可能的种类。

英文摘要：

Structures and thermodynamic properties of the imidoboranes （HBNH）n （n=1-16） have been investigated theoretically at the B3LYP/6-31G^＊ level of theory. Needle-shaped oligomers that violate the isolated square rule were found to be more stable than cage isomers. The needle-shaped oligomer with n=16 was predicted to be exceptionally stable at low temperature, hexamer and octamer clusters dominated the gas phase at higher temperature. The highest oligomerization degree of the spontaneous cluster fomation has been estimated. It was concluded that generation of the gas phase （HBNH）n clusters with oligomerization degree n ≥24 was viable, making these species possible intermediates involved in the gas phase generation of BN nanoparticles.