作者: Nikko Ross , Douglas L. Strout
DOI: 10.1016/J.COMPTC.2015.10.016
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摘要: Molecules with high nitrogen content are of interest for their potential as high-energy materials. However, many molecules 100% unstable and dissociate low barriers, which limits practical applications. In the present study, cyclic hexamers basic unit NCN (70% by mass) studied to determine structural features bonding characteristics that lead more stable molecules. Double- triple-bonded units compared form contributes greater stability. Theoretical calculations using density functional theory couple-cluster carried out on a series N12C6 trends in Energetic trends, well differences between DFT coupled-cluster theory, calculated discussed.