ORIGINAL PAPER Theoretical Investigation of Mono and Multiply Oxygenated C 70 Fullerenes Maryam Anafcheh • Reza Ghafouri Received: 18 November 2013 Ó Springer Science+Business Media New York 2014 Abstract We have applied DFT calculations to investigate atomic arrangements of fullerene oxides, C 70 O n with n = 1, 5, 15, 20, and 25. The oxidation reaction energies are generally exothermic. In the case of C 70 O, the most stable configuration is the one in which the oxygen atom is chemisorbed on the C–C bond at the equatorial belt of fullerene with oxidoannulene like structure. In highly oxygenated fullerenes, the addition of oxygen atoms on the [6, 6] bonds near the pole area of the C 70 leads to lower values of reaction energies. Among these, C 70 O 20 with three oxygen atoms adsorbed on a benzenoid ring yields the most energetically favorable configuration. Different positions of the oxygen atoms on the surface of the mono oxygenated fullerenes lead to significant differences in their 17 O NQR parameters. Meanwhile, the 17 O NQR parameters of the highly oxygenated fullerenes divide their oxygen nuclei into a few groups. For example, the electric field gradient tensor for oxygen atoms chemisorbed on the [6, 5] bonds with larger g values becomes considerably asymmetric in comparison to those chemisorbed on the [6, 6] bonds. These are also reflected in the calculated natural charges of oxygen atoms. Keywords Highly oxygenated fullerenes  NQR  NPA  DFT Introduction The functionalization of fullerenes plays an important role in the synthesis of novel potential compounds for nanomaterials, nanodevices, and medicine [1–3]. For instance, the fullerene oxides which are the simplest fullerene derivatives can serve as starting materials for more complex fullerene oxides and also serve as important ingredients in the synthesis of various types of chemical compounds [4–8] such as M. Anafcheh  R. Ghafouri (&) Department of Chemistry, Shahr-e-Ray Branch, Islamic Azad University, Tehran, Iran e-mail: reghafouri@gmail.com 123 J Clust Sci DOI 10.1007/s10876-014-0693-5