Document Type : Original Article


Young Researchers and Elite Club, Ilam Branch, Islamic Azad University, Ilam, Iran


Theoretical investigations were performed to study the structures and properties of different carbon nanoclusters. The computed properties were compared with those of the fullerene. The study systems included carbon fullerenes C20, C26, C28 and ionization potential of studied fullerenes are reported and compared with those of the fullerenes. It was found that the computed electronic properties are significantly influenced by the shape and size of different carbon nanoclusters.

Graphical Abstract

A density functional theory study on the effect of size on the ionization potential of different carbon fullerenes


R.E. Smally, B.I. Yakobsonb, Solid State Commun. 1998, 107, 597.

W. Kohn, L.J. Sham, Phys. Rev. 1965, 140, 1133.

P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, 864.

B.J. Lynch, Y. Zhao, D.G. Truhlar, J. Phys. Chem. A. 2003, 107, 1384.

S. Grimme, M. Steinmetz, M. Korth, J. Org. Chem. 2007, 72, 2118.

A.D. Boese, J.M.L. Martin, N.C. Handy, J.Chem. Phys. 2003, 119, 3005.

B. Halford, Chem. Eng News. 2006. 84, 21.

A. Nel, T.L. Xia, N. Madler, Science. 2006, 311, 54.

C. Brink, L.H. Andersen, P. Hvlplund, D. Mathur, J.D.Voldstad, Chem. Phys. 1995, 233, 41.

J. Leszczynski, I.J. Yanov, Phys. Chem. A. 1999, 103,396.