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以高纯氮气为载气,通过532nm的激光轰击由Ti、BN粉末混合压制成的样品,生成了钛氮团簇,确定了最稳定钛氮团簇的组成为TiN12。以四氟化钛和三甲基叠氮硅烷为原料,在液氮冷却下开展了钛氮团簇的化学法合成,对所得产物进行了IR、NMR表征,确定其结构为Ti(N3)4。用密度泛函理论(DFT)对TiN12的结构进行了优化,发现存在一种Ti(N3)4形式的具有对称的正四面体结构的稳定构型,这与化学法合成的TiN12的IR和NMR谱相符。不过,仍需进一步确定激光轰击法和化学合成法产生的TiN12是否具有相似的结构。
Using high-purity nitrogen as carrier gas, the samples which were pressed by Ti and BN powders were bombarded by 532nm laser to form titanium-nitrogen clusters, and the most stable titanium-nitrogen clusters were determined to be TiN12. Titanium tetrafluoride and trimethylsilyl azide as raw materials, carried out under liquid nitrogen cooling titanium nitrogen cluster chemical synthesis, the product was characterized by IR, NMR, identified its structure as Ti (N3) 4 . The structure of TiN12 has been optimized by density functional theory (DFT). It is found that there exists a stable configuration with a symmetric regular tetrahedron structure in the form of Ti (N3) 4. This is consistent with the chemical synthesis of TiN12 by IR and NMR The spectrum matches. However, it remains to be determined whether the TiN12 produced by laser bombardment and chemical synthesis has a similar structure.