Ab-Initio study of Helium-small carbon cage systems



The traditional method for opening the electron shells of noble gas atoms involves a strong electronegative atom or group. However, this approach is limited to only heavy noble-gas atoms, such as Kr and Xe. In this paper, we performed accurate calculations of He@C8H8 and He@C10H16 and showed the possibility of opening the electron shell of a light noble-gas atom. © 2012 Wiley Periodicals, Inc.