Host-guest interaction in endohedral fullerenes

Ramachandran, C. N. ; Roy, Debmalya ; Sathyamurthy, N. (2008) Host-guest interaction in endohedral fullerenes Chemical Physics Letters, 461 (1-3). pp. 87-92. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/j.cplett.2008.06.073

Abstract

Ab initio calculations using Hartree-Fock (HF) and second order Møller-Plesset perturbation (MP2) theoretic methods using the 6-31G basis set have been used to study the interaction between H+, H, He, Li+ and H2 with C60 fullerene. The barrier for penetration of the guest species through the center of the hexagon of the cage is reported. There is a substantial change in the HOMO-LUMO energy gap for the endohedral complex of C60 fullerene when the proton or hydride ion is encapsulated. The calculated HOMO-LUMO energy gap for the endohedral complex is correlated with the orbital energy of the guest species. The interaction of the guest species with the host is examined by a critical point analysis using Bader's theory of atoms in molecules. The effect of the guest species on the electrostatic potential inside and outside of the C60 cage is also discussed.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:43830
Deposited On:16 Jun 2011 11:53
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