Issue 43, 2012

Endohedral metallofullerene Sc3NC@C84: a theoretical prediction

Abstract

Very recently, two novel Sc3NC-based cluster fullerenes Sc3NC@C80 (Wang et. al. J. Am. Chem. Soc. 2010, 132, 16362) and Sc3NC@C78 (Wu et. al. J. Phys. Chem. C 2011, 115, 23755) were prepared and characterized, respectively. Inspired by these findings, the possibility of encapsulating Sc3NC cluster in the C84 fullerene is performed using density functional theory (DFT). Firstly, the isolated pentagon rule (IPR) D2d (23) C84 fullerene is employed to encase the Sc3NC cluster: four possible endohedral metallofullerene isomers a–d are designed. The large binding energies (ranging from 163.7 to 210.0 kcal mol−1) indicate that the planar quinary cluster Sc3NC can be stably encapsulated in the C84 (isomer 23) cage. Further, we consider the incorporation of Sc3NC into the non-IPR Cs (51365) C84 cage leading to isomer e and show the high stability of isomer e, which has a larger binding energy, larger HOMO-LUMO gap, higher adiabatic (vertical) ionization potential, and lower adiabatic (vertical) electron affinity than the former four Sc3NC@C84 (isomer 23). Significantly, the predicted binding energy (294.2 kcal mol−1) of isomer e is even larger than that (289.2 and 277.7 kcal mol−1, respectively) of the synthesized Sc3NC@C80 and Sc3NC@C78, suggesting a considerable possibility for experimental realization. The 13C NMR chemical shifts and Raman spectra of this a new endofullerene have been explored to assist future experimental characterization.

Graphical abstract: Endohedral metallofullerene Sc3NC@C84: a theoretical prediction

Supplementary files

Article information

Article type
Paper
Submitted
01 Aug 2012
Accepted
14 Sep 2012
First published
17 Sep 2012

Phys. Chem. Chem. Phys., 2012,14, 15099-15105

Endohedral metallofullerene Sc3NC@C84: a theoretical prediction

D. Wang, H. Xu, Z. Su and G. Xin, Phys. Chem. Chem. Phys., 2012, 14, 15099 DOI: 10.1039/C2CP42669B

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