DFT investigation on the structures and stabilities of exohedral derivatives for D3 C32 fullerene: C32Xn (X = H and Cl)
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast
Normal University, Changchun, Jilin, 130024, P.R. China
Revised: 14 February 2009
Published online: 3 April 2009
A systematic investigation of D3 C32 fullerene and its derivatives C32Xn (X = H and Cl) has been performed using B3LYP/6-31G(d) method based on the density functional theory. The geometry structures, reaction energies, relative stabilities, and electronic properties have been studied. By investigating the possible C32Xn (X = H and Cl) molecules, C32H2 and C32Cl2 behave more thermodynamically accessible with respect to other derivatives. The frontier molecular orbitals and electronic density of states calculations of C32X2 system indicate that H and Cl passivation have less contribution to the electronic structures, but significantly improve the stability of D3 C32 fullerene. Finally, the 13C NMR chemical shifts of C32H2 and C32Cl2 have been simulated to provide helpful information for further experiment identification.
PACS: 68.35.bp – Fullerenes / 68.55.ap – Fullerenes / 73.61.Wp – Fullerenes and related materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009