Abstract
Density functional theory has been employed to optimize the structure of endohedral doped C-20 fullerene. We have also investigated electronic properties. We have found that C-20 cage can accommodate up to 8 hydrogen atoms. Some hydrogen atoms get chemisorbed on the inner surface of C-20 cage and form C-H bond. Structural deformation is found to increase with increase in H-atoms. From the analysis of electronic properties, we observe that due to endohedral doping of hydrogen atoms inside C-20, H-atoms acquire net negative charge by accepting electrons and fullerene molecules acquire positive charge by donating electrons to H-atoms. For endohedral complexes where H-3 triangular molecule formation takes place, the nature of net charge transfer changes, i.e. fractional electronic charge is transferred from H-atoms to fullerene. C-20 doped with odd number of H-atoms should be more reactive compared to the even number case. Most of the present results are similar to those of endohedral C-60. (C) 2011 Elsevier B.V. All rights reserved.