科研之友
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摘要
On the basis of first-principles theory calculations, a nitrogen-rich C3N12 solid was presented through a transformation from a molecular precursor, cyanuric triazide (C3N3)(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 C3N12 solid that has a material density of 2.926 g cm(-3) and an energy density of 15.56 kJ g(-1).
- 出版日期2010-12-22
