Stability of N10C10H10 and N12C12H12 Cages and the Effects of Endohedral Atoms and Ions

• DOI: 10.1021/ct700090h
• Publication Date: 2007-09-29T12:01:04Z
• Authors: DeAna McAdory; Jacqueline Jones; Ami Gilchrist; Danielle Shields; Ramola Langham; Kasha Casey; Douglas L. Strout
• Keywords: 02 engineering and technology; 0210 nano-technology

Cages of carbon and nitrogen have been studied by theoretical calculations to determine the potential of these molecules as high-energy density materials. Following previous theoretical studies of high-energy N6C6H6 and N8C8H8 cages, a series of calculations on several isomers of the larger N10C10H10 and N12C12H12 is carried out to determine relative stability among a variety of three-coordinate cage isomers with four-membered, five-membered, and/or six-membered rings. Additionally, calculations are carried out on the same molecules with atoms or ions inside the cage. Calculations are carried out with the B3LYP and PBE1PBE density functional (DFT) methods, with MP2 and MP4 calculations carried out to evaluate the accuracy of the DFT results. Trends in stability with respect to cage geometry and arrangements of atoms are calculated and discussed. Stability effects caused by the endohedral atoms and ions are also calculated and discussed.