He and N encapsulations in small cages: model computations for possible nanotechnology systems.
Endohedral cage compounds have been considered as possible candidate species for molecular memories. In this report, computations are carried out on four hypothetical He-containing endohedral systems, He@C14H16 (isogarudane and garudane cages) and He@C36 (D6h and D2d cages), and two hypothetical N-containing endohedral systems, N@C36 (D6h and D2d cages). Geometry optimizations are followed by vibrational analysis in some cases. The geometry optimizations can indeed produce local energy minima for the endohedral systems. While in N@C36 D6h the nitrogen atom has a central location, in N@C36 D2d it exhibits a bonding pattern. Thermodynamic and kinetic stability aspects are also discussed.
Institute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan-ROC.
Zdenĕk
Z
Slanina
Tahsin J
TJ
Chow
D003198:Computer Simulation; D017076:Computer-Aided Design; D039301:Computers, Molecular; D003460:Crystallization / Q000379:methods*; D006371:Helium / Q000737:chemistry*; D016247:Information Storage and Retrieval / Q000379:methods*; D046911:Macromolecular Substances; D008956:Models, Chemical; D008958:Models, Molecular; D036103:Nanotechnology / Q000295:instrumentation / Q000379:methods*; D009584:Nitrogen / Q000737:chemistry*
D046911:Macromolecular Substances; D006371:Helium; D009584:Nitrogen