Eur. Phys. J. D 53, 197-204 (2009)
https://doi.org/10.1140/epjd/e2009-00104-y

DFT investigation on the structures and stabilities of exohedral derivatives for D₃ C₃₂ fullerene: C₃₂X_n (X = H and Cl)

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin, 130024, P.R. China

Corresponding authors: ^a wangrs@nenu.edu.cn - ^b changyf299@nenu.edu.cn

Received: 15 November 2008
Revised: 14 February 2009
Published online: 3 April 2009

Abstract

A systematic investigation of D₃ C₃₂ fullerene and its derivatives C₃₂X_n (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 C₃₂X_n (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.