戊唑和戊唑酸铵：高压下的结晶氢氮
Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure
摘要：
利用第一性原理对高压下氢氮二元相图（N_{x} H_{y}，x \geqy）的富氮部分进行进化搜索，发现了两个新的结晶化合物，五唑（N_{5} H）和五唑酸铵（NH_{4}）（N_{5}），它们都具有环{ \rm N_{5} ^{-}}的特征.两种晶体都由五唑基N_{5} ^{-}阴离子和铵NH_{4} ^{+}或氢H^{+}阳离子组成。预测这两种晶体对于（NH_{4}）（N_{5}）和对于五唑N_{5} H在高于30 GPa的压力下是热力学稳定的。叠氮化铵（NH_{4}）（N_{3}）与二氮（N_{2}）混合后，向五唑铵（NH_{4}）（N_{5}）的化学转化预计在12.5 GPa以上变得能量有利。为了帮助识别新合成的化合物在未来的实验中，这两种晶体的拉曼光谱计算和模式分配作为压力的函数高达75 GPa。
英文摘要：
Two new crystalline compounds, pentazole (N_{5}H) and ammonium pentazolate (NH_{4})(N_{5}), both featuring cyclo-{\rm N_{5}^{-}} are discovered using first principles evolutionary search of the nitrogen-rich portion of the hydro-nitrogen binary phase diagram (N_{x}H_{y}, x\geqy) at high pressures. Both crystals consist of the pentazolate N_{5}^{-} anion and ammonium NH_{4}^{+} or hydrogen H^{+} cations. These two crystals are predicted to be thermodynamically stable at pressures above 30 GPa for (NH_{4})(N_{5}) and 50 GPa for pentazole N_{5}H. The chemical transformation of ammonium azide (NH_{4})(N_{3}) mixed with di-nitrogen (N_{2}) to ammonium pentazolate (NH_{4})(N_{5}) is predicted to become energetically favorable above 12.5 GPa. To assist in identification of newly synthesized compounds in future experiments, the Raman spectra of both crystals are calculated and mode assignments are made as a function of pressure up to 75 GPa.
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