Defence Research and Development Canada-Suffield, PO Box 4000 Stn Main, Medicine Hat, AB, Canada.
J Phys Condens Matter. 2010 Dec 22;22(50):505402. doi: 10.1088/0953-8984/22/50/505402. Epub 2010 Nov 30.
On the basis of first-principles theory calculations, a nitrogen-rich C(3)N(12) solid was presented through a transformation from a molecular precursor, cyanuric triazide (C(3)N(3))(N(3))(3), under high pressure and temperature. The transformation mechanism is mainly governed by azide-tetrazole chain-ring tautomerism leading to the sp(2) to sp(3) orbital activation of all carbon atoms. The phase diagram and the equation of state were calculated together with the ambient metastability of the new C(3)N(12) solid that has a material density of 2.926 g cm(-3) and an energy density of 15.56 kJ g(-1).
基于第一性原理理论计算，通过将分子前体三聚氰三叠氮（C3N3）（N3）3 在高温高压下转化，得到了一种富氮 C3N12 固体。该转化机制主要受叠氮四唑链环互变异构的控制，导致所有碳原子的 sp2 到 sp3 轨道活化。计算了相图和状态方程，以及新的 C3N12 固体在环境亚稳性下的情况，其具有 2.926 g cm(-3) 的材料密度和 15.56 kJ g(-1) 的能量密度。
