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Updated: Mar 26, 2026

Preparation of Carbon Nanosheets at Room Temperature
Published on: March 8, 2016
Structural Properties of High-Energy N12C6 Molecules: Cyclic Hexamers of NCN
Nikko Ross1, Douglas L Strout1
1Department of Physical Sciences, Alabama State University, Montgomery, AL 36101.
Abstract:
Molecules with high nitrogen content are of interest for their potential as high-energy materials. However, many molecules with 100% nitrogen content are unstable and dissociate with low barriers, which limits practical applications. In the present study, cyclic hexamers of the basic unit NCN (70% nitrogen by mass) are studied to determine the structural features and bonding characteristics that lead to more stable molecules. Double- and triple-bonded NCN units are compared to determine which form of NCN contributes the greater stability. Theoretical calculations using density functional theory and couple-cluster theory are carried out on a series of N12C6 molecules to determine trends in stability. Energetic and structural trends, as well as differences between DFT and coupled-cluster theory, are calculated and discussed.
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